NP-MRD: Showing NP-Card for Pipercyclobutanamide A (NP0025421)

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Record Information

Version

1.0

Created at

2021-06-19 17:33:15 UTC

Updated at

2021-06-29 23:50:22 UTC

NP-MRD ID

NP0025421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pipercyclobutanamide A

Provided By

JEOL Database JEOL Logo

Description

Pipercyclobutanamide A(rel) belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Pipercyclobutanamide A is found in Piper nigrum and Piper nigrum. It was first documented in 2001 (Fujiwara, Y., et al.). Based on a literature review very few articles have been published on Pipercyclobutanamide A(rel).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119333D          

 80 86  0  0  0  0            999 V2000
   -1.9370   -4.2061    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -3.8535    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.9548   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.2567   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.2705   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3182   -0.8362   -0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8954   -0.5254    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.6050    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.9799    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    1.7416    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    2.1378    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.7685    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    1.0412    4.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.6380    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1390    1.4401    6.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0050   -1.4613   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9591   -4.5310   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
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 21 26  1  0  0  0  0
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M  END

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
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   -2.8086   -3.8535    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1309    2.1378    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0050   -1.4613   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4270   -3.1943   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.9889   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -2.1412    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -3.7581    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612   -3.4465    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -4.7498    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -3.3847    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -1.9099    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -2.6531   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -4.2639   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -1.6591    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921   -2.9631   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 29 30  2  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 30 31  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 13 12  2  0
 32 33  1  0
 33 28  2  0
 32 31  2  0
 10 11  2  0
 11 12  1  0
 12 17  1  0
 17 16  1  0
 16 15  1  0
 15 13  1  0
  9 10  1  0
  5  4  1  0
  5 27  1  0
  4  3  2  0
 27 18  1  0
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 31 36  1  0
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 36 35  1  0
  2  1  2  0
 37 38  1  0
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 34 32  1  0
 18  6  1  0
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 40 41  1  0
 41 42  1  0
 19 21  1  0
 18 54  1  1
 21 22  1  0
  5 45  1  1
 27 28  1  0
  6 46  1  6
 14  9  2  0
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 19 20  2  0
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 14 51  1  0
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 40 75  1  0
 40 76  1  0
 41 77  1  0
 41 78  1  0
 42 79  1  0
 42 80  1  0
M  END


  Mrv1652306192119333D          

 80 86  0  0  0  0            999 V2000
   -1.9370   -4.2061    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -3.8535    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.9548   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.2567   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.2705   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3182   -0.8362   -0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8954   -0.5254    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.6050    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.9799    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    1.7416    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    2.1378    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.7685    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    1.0412    4.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.6380    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.7875    5.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    1.4401    6.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1130    2.0619    5.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -0.3022   -1.0279 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2710    1.0502   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    1.4667   -2.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.8025   -1.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686    1.4208   -0.7615 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9158    1.7365   -1.4089 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9824    3.1780   -1.8993 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8125    3.4713   -2.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4815    3.1618   -2.1550 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3668   -1.6020   -1.8780 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8459   -2.1896   -1.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3157   -3.2374   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6258   -3.7309   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720   -3.1680   -2.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0536   -2.1605   -2.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673   -1.6630   -2.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0355   -1.7354   -3.7773 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1180   -2.6060   -3.3872 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7699   -3.5109   -2.3190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0474   -3.3598    0.8103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3322   -3.2034    2.2350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7456   -3.6626    2.5796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7809   -2.9843    1.6868 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4415   -3.1987    0.2142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0183   -2.7450   -0.0986 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1804   -4.6567   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4652   -3.4048   -2.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996   -2.6736   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7337    1.2915   -0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605    2.0242    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7067    2.2085    6.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -0.3130   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4595    1.9745    0.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0756    1.0655   -2.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243    1.5462   -0.6945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    3.8626   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    3.3502   -2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    4.5218   -3.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    2.8623   -3.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    3.8443   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    3.3326   -2.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -1.4613   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6447   -3.6882   -0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -4.5310   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4702   -0.8627   -3.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -3.1943   -4.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9635   -1.9889   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -2.1412    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -3.7581    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612   -3.4465    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -4.7498    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -3.3847    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -1.9099    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -2.6531   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -4.2639   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -1.6591    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921   -2.9631   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 29 30  2  0  0  0  0
 21 26  1  0  0  0  0
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 25 26  1  0  0  0  0
 30 31  1  0  0  0  0
  6  7  1  0  0  0  0
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 13 12  2  0  0  0  0
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 31 36  1  0  0  0  0
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 36 35  1  0  0  0  0
  2  1  2  0  0  0  0
 37 38  1  0  0  0  0
 35 34  1  0  0  0  0
 34 32  1  0  0  0  0
 18  6  1  0  0  0  0
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 13 14  1  0  0  0  0
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 41 42  1  0  0  0  0
 19 21  1  0  0  0  0
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  5 45  1  1  0  0  0
 27 28  1  0  0  0  0
  6 46  1  6  0  0  0
 14  9  2  0  0  0  0
 27 65  1  6  0  0  0
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 14 51  1  0  0  0  0
 29 66  1  0  0  0  0
 30 67  1  0  0  0  0
 33 68  1  0  0  0  0
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 35 70  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
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 24 60  1  0  0  0  0
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 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
 16 52  1  0  0  0  0
 16 53  1  0  0  0  0
  4 44  1  0  0  0  0
  3 43  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 39 73  1  0  0  0  0
 39 74  1  0  0  0  0
 40 75  1  0  0  0  0
 40 76  1  0  0  0  0
 41 77  1  0  0  0  0
 41 78  1  0  0  0  0
 42 79  1  0  0  0  0
 42 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])[C@]1([H])[C@@]([H])(C(\[H])=C(/[H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-/t25-,26-,32+,33+/m1/s1

> <INCHI_KEY>
MWYIPUPDBMGRSR-KZRNGNIQSA-N

> <FORMULA>
C34H38N2O6

> <MOLECULAR_WEIGHT>
570.686

> <EXACT_MASS>
570.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.48230128325393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.534337369666668

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.5451927928061977

> <JCHEM_POLAR_SURFACE_AREA>
77.54

> <JCHEM_REFRACTIVITY>
159.80799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 80 86  0  0  0  0  0  0  0  0999 V2000
   -1.9370   -4.2061    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -3.8535    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.9548   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.2567   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.2705   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3182   -0.8362   -0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8954   -0.5254    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.6050    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.9799    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4517    1.7416    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1309    2.1378    3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947    1.7685    4.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4317    1.0412    4.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7411    0.6380    3.2182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.7875    5.6295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    1.4401    6.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1130    2.0619    5.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382   -0.3022   -1.0279 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2710    1.0502   -1.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438    1.4667   -2.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.8025   -1.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9158    1.7365   -1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0050   -1.4613   -2.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9635   -1.9889   -3.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100   -2.1412    2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -3.7581    2.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9612   -3.4465    3.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8163   -4.7498    2.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777   -3.3847    1.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8091   -1.9099    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1529   -2.6531   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5445   -4.2639   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9327   -1.6591    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921   -2.9631   -1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
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 42 80  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.937  -4.206   1.227  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.809  -3.853   0.437  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.550  -3.955  -1.020  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.600  -3.257  -1.660  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.723  -2.271  -0.969  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.318  -0.836  -0.800  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.895  -0.525   0.535  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.598   0.605   0.705  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.263   0.980   1.961  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.452   1.742   1.889  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.131   2.138   3.047  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.595   1.769   4.260  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.432   1.041   4.343  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.741   0.638   3.218  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.070   0.788   5.630  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.139   1.440   6.346  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.113   2.062   5.482  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.138  -0.302  -1.028  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.271   1.050  -1.781  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.644   1.467  -2.507  0.00  0.00           O+0
HETATM   21  N   UNK     0       1.442   1.803  -1.615  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.569   1.421  -0.762  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.916   1.736  -1.409  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.982   3.178  -1.899  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.813   3.471  -2.832  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.482   3.162  -2.155  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.367  -1.602  -1.878  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.846  -2.190  -1.950  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.316  -3.237  -1.113  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.626  -3.731  -1.185  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.472  -3.168  -2.109  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.054  -2.160  -2.938  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.767  -1.663  -2.884  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.035  -1.735  -3.777  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.118  -2.606  -3.387  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.770  -3.511  -2.319  0.00  0.00           O+0
HETATM   37  N   UNK     0      -4.047  -3.360   0.810  0.00  0.00           N+0
HETATM   38  C   UNK     0      -4.332  -3.203   2.235  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.746  -3.663   2.580  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.781  -2.984   1.687  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.441  -3.199   0.214  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.018  -2.745  -0.099  0.00  0.00           C+0
HETATM   43  H   UNK     0      -3.180  -4.657  -1.554  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.465  -3.405  -2.728  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.300  -2.674  -0.039  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.014  -0.575  -1.612  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.761  -1.246   1.337  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.734   1.292  -0.130  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.861   2.024   0.921  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.046   2.717   2.992  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.820   0.077   3.324  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.648   0.696   6.969  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.707   2.208   6.997  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.689  -0.313  -0.077  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.547   0.358  -0.519  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.459   1.974   0.178  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.076   1.065  -2.261  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.724   1.546  -0.695  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.956   3.863  -1.043  0.00  0.00           H+0
HETATM   60  H   UNK     0       4.929   3.350  -2.423  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.837   4.522  -3.142  0.00  0.00           H+0
HETATM   62  H   UNK     0       2.911   2.862  -3.739  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.318   3.844  -1.312  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.668   3.333  -2.866  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.005  -1.461  -2.908  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.645  -3.688  -0.383  0.00  0.00           H+0
HETATM   67  H   UNK     0       3.959  -4.531  -0.533  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.470  -0.863  -3.557  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.427  -3.194  -4.259  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.963  -1.989  -3.062  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.210  -2.141   2.476  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.611  -3.758   2.844  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.961  -3.446   3.632  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.816  -4.750   2.450  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.778  -3.385   1.902  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.809  -1.910   1.906  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.153  -2.653  -0.415  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.545  -4.264  -0.027  0.00  0.00           H+0
HETATM   79  H   UNK     0      -4.933  -1.659   0.027  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.792  -2.963  -1.145  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   37    1                                                  
CONECT    3    4    2   43                                                  
CONECT    4    5    3   44                                                  
CONECT    5    6    4   27   45                                             
CONECT    6    5    7   18   46                                             
CONECT    7    6    8   47                                                  
CONECT    8    7    9   48                                                  
CONECT    9    8   10   14                                                  
CONECT   10   11    9   49                                                  
CONECT   11   10   12   50                                                  
CONECT   12   13   11   17                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13    9   51                                                  
CONECT   15   16   13                                                       
CONECT   16   17   15   52   53                                             
CONECT   17   12   16                                                       
CONECT   18   27    6   19   54                                             
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   26   19   22                                                  
CONECT   22   23   21   55   56                                             
CONECT   23   22   24   57   58                                             
CONECT   24   23   25   59   60                                             
CONECT   25   24   26   61   62                                             
CONECT   26   21   25   63   64                                             
CONECT   27    5   18   28   65                                             
CONECT   28   33   27   29                                                  
CONECT   29   30   28   66                                                  
CONECT   30   29   31   67                                                  
CONECT   31   30   32   36                                                  
CONECT   32   33   31   34                                                  
CONECT   33   32   28   68                                                  
CONECT   34   35   32                                                       
CONECT   35   36   34   69   70                                             
CONECT   36   31   35                                                       
CONECT   37    2   38   42                                                  
CONECT   38   37   39   71   72                                             
CONECT   39   38   40   73   74                                             
CONECT   40   39   41   75   76                                             
CONECT   41   40   42   77   78                                             
CONECT   42   37   41   79   80                                             
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    7                                                            
CONECT   48    8                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   16                                                            
CONECT   53   16                                                            
CONECT   54   18                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   24                                                            
CONECT   61   25                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   27                                                            
CONECT   66   29                                                            
CONECT   67   30                                                            
CONECT   68   33                                                            
CONECT   69   35                                                            
CONECT   70   35                                                            
CONECT   71   38                                                            
CONECT   72   38                                                            
CONECT   73   39                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   40                                                            
CONECT   77   41                                                            
CONECT   78   41                                                            
CONECT   79   42                                                            
CONECT   80   42                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  172    0
END

RDKit          3D

80 86  0  0  0  0  0  0  0  0999 V2000
   -1.9370   -4.2061    1.2269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8086   -3.8535    0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.9548   -1.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996   -3.2567   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.2705   -0.9687 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3182   -0.8362   -0.8003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8954   -0.5254    0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5978    0.6050    0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    0.9799    1.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈N₂O₆

Average Mass

570.6860 Da

Monoisotopic Mass

570.27299 Da

IUPAC Name

(2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

Traditional Name

(2Z)-3-[(1R,2S,3S,4R)-2-(2H-1,3-benzodioxol-5-yl)-4-[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-3-(piperidine-1-carbonyl)cyclobutyl]-1-(piperidin-1-yl)prop-2-en-1-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])[C@]1([H])[C@@]([H])(C(\[H])=C(/[H])C2=C([H])C3=C(OC([H])([H])O3)C([H])=C2[H])[C@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[C@@]1([H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C34H38N2O6/c37-31(35-15-3-1-4-16-35)14-11-25-26(10-7-23-8-12-27-29(19-23)41-21-39-27)33(34(38)36-17-5-2-6-18-36)32(25)24-9-13-28-30(20-24)42-22-40-28/h7-14,19-20,25-26,32-33H,1-6,15-18,21-22H2/b10-7+,14-11-/t25-,26-,32+,33+/m1/s1

InChI Key

MWYIPUPDBMGRSR-KZRNGNIQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Piper nigrum	LOTUS Database	35616633
Piper nigrum L.	JEOL database	Fujiwara, Y., et al, Tetrahedron Letts. 42, 2497 (2001)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

benzodioxoles (CHEBI:66757 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.9	ALOGPS
logP	4.53	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Basic)	0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	77.54 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	159.81 m³·mol⁻¹	ChemAxon
Polarizability	63.48 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35518024

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15508396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Fujiwara, Y., et al. (2001). Fujiwara, Y., et al, Tetrahedron Letts. 42, 2497 (2001). Tetrahedron Lett.

Showing NP-Card for Pipercyclobutanamide A (NP0025421)

MOL for NP0025421 (Pipercyclobutanamide A)

3D MOL for NP0025421 (Pipercyclobutanamide A)

3D SDF for NP0025421 (Pipercyclobutanamide A)

3D-SDF for NP0025421 (Pipercyclobutanamide A)

PDB for NP0025421 (Pipercyclobutanamide A)

3D PDB for NP0025421 (Pipercyclobutanamide A)

SMILES for NP0025421 (Pipercyclobutanamide A)

INCHI for NP0025421 (Pipercyclobutanamide A)

Structure for NP0025421 (Pipercyclobutanamide A)

3D Structure for NP0025421 (Pipercyclobutanamide A)