NP-MRD: Showing NP-Card for 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one (NP0026284)

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Record Information

Version

1.0

Created at

2021-06-19 18:11:30 UTC

Updated at

2021-06-29 23:51:44 UTC

NP-MRD ID

NP0026284

Secondary Accession Numbers

None

Natural Product Identification

Common Name

11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one

Provided By

JEOL Database JEOL Logo

Description

11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one is found in Xestospongia. It was first documented in 2003 (Calcul, L., et al.). Based on a literature review very few articles have been published on 10-Methoxy-3H-1,3a,6-triazapyrene-2-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120113D          

 30 33  0  0  0  0            999 V2000
   -3.1945   -1.7544    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.6042   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.3366   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -1.2029    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.9287    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.7880    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.5172    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3775    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5161   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7895   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.9207   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.1961   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.3359   -3.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.1992   -4.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.3311   -5.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.9069   -4.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9483   -0.7677   -3.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.4975   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3653   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.9608   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8317    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.6045    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.3086    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.8860    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.4019    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.5157   -5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.0205   -4.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -1.7237   -4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.3955   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.1545   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5 10  1  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 19  9  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  3 12  1  0  0  0  0
 17 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  2  0  0  0  0
  5  4  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  7  2  0  0  0  0
 14 15  1  0  0  0  0
  4 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
  7 25  1  0  0  0  0
  6 24  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 26  1  0  0  0  0
M  END

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.1945   -1.7544    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.6042   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.3366   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -1.2029    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.9287    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.7880    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.5172    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3775    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5161   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7895   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.9207   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.1961   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.3359   -3.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.1992   -4.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.3311   -5.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.9069   -4.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.7677   -3.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.4975   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3653   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.9608   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8317    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.6045    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.3086    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.8860    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.4019    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.5157   -5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.0205   -4.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -1.7237   -4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.3955   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.1545   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  7  6  1  0
  6  5  2  0
  5 10  1  0
 18 19  2  0
  3  2  1  0
 19  9  1  0
  2  1  1  0
  4  3  2  0
  3 12  1  0
 17 11  1  0
 10  9  2  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
  9  8  1  0
 13 14  2  0
  5  4  1  0
 14 16  1  0
 16 17  1  0
  8  7  2  0
 14 15  1  0
  4 23  1  0
 18 29  1  0
 19 30  1  0
  7 25  1  0
  6 24  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 16 27  1  0
 16 28  1  0
 15 26  1  0
M  END


  Mrv1652306192120113D          

 30 33  0  0  0  0            999 V2000
   -3.1945   -1.7544    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.6042   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.3366   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -1.2029    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.9287    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.7880    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.5172    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3775    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5161   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7895   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.9207   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.1961   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.3359   -3.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.1992   -4.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.3311   -5.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.9069   -4.3575 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9483   -0.7677   -3.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.4975   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3653   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.9608   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8317    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.6045    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.3086    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.8860    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.4019    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.5157   -5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.0205   -4.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -1.7237   -4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.3955   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.1545   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5 10  1  0  0  0  0
 18 19  2  0  0  0  0
  3  2  1  0  0  0  0
 19  9  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  3 12  1  0  0  0  0
 17 11  1  0  0  0  0
 10  9  2  0  0  0  0
 11 12  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  9  8  1  0  0  0  0
 13 14  2  0  0  0  0
  5  4  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8  7  2  0  0  0  0
 14 15  1  0  0  0  0
  4 23  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
  7 25  1  0  0  0  0
  6 24  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0026284

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=NC2=C3N(C([H])=C([H])C4=C3C(=C([H])C([H])=N4)C([H])=C2OC([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O2/c1-19-10-6-8-2-4-15-9-3-5-17-7-11(18)16-13(10)14(17)12(8)9/h2-6H,7H2,1H3,(H,16,18)

> <INCHI_KEY>
WAASJWBXWZGZQU-UHFFFAOYSA-N

> <FORMULA>
C14H11N3O2

> <MOLECULAR_WEIGHT>
253.261

> <EXACT_MASS>
253.085126606

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.131491831851925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-methoxy-1,5,12-triazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-2,4(16),5,7,9,11(15),12-heptaen-13-ol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.046243762154535836

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.80493557329112

> <JCHEM_PKA_STRONGEST_BASIC>
7.558662472845127

> <JCHEM_POLAR_SURFACE_AREA>
57.95000000000001

> <JCHEM_REFRACTIVITY>
73.2577

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-methoxy-1,5,12-triazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-2,4(16),5,7,9,11(15),12-heptaen-13-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.1945   -1.7544    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.6042   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.3366   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -1.2029    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.9287    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.7880    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.5172    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3775    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5161   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7895   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.9207   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.1961   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.3359   -3.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.1992   -4.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.3311   -5.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.9069   -4.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.7677   -3.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.4975   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3653   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.9608   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8317    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.6045    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.3086    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.8860    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.4019    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.5157   -5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.0205   -4.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -1.7237   -4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.3955   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.1545   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  7  6  1  0
  6  5  2  0
  5 10  1  0
 18 19  2  0
  3  2  1  0
 19  9  1  0
  2  1  1  0
  4  3  2  0
  3 12  1  0
 17 11  1  0
 10  9  2  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
  9  8  1  0
 13 14  2  0
  5  4  1  0
 14 16  1  0
 16 17  1  0
  8  7  2  0
 14 15  1  0
  4 23  1  0
 18 29  1  0
 19 30  1  0
  7 25  1  0
  6 24  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 16 27  1  0
 16 28  1  0
 15 26  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  C   UNK     0      -3.195  -1.754   0.132  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.374  -1.604  -1.018  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.039  -1.337  -0.826  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.437  -1.203   0.434  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.935  -0.929   0.552  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.573  -0.788   1.792  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.934  -0.517   1.818  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.700  -0.378   0.716  0.00  0.00           N+0
HETATM    9  C   UNK     0       3.069  -0.516  -0.474  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.702  -0.790  -0.616  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.114  -0.921  -1.897  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.266  -1.196  -2.002  0.00  0.00           C+0
HETATM   13  N   UNK     0      -0.898  -1.336  -3.259  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.152  -1.199  -4.298  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.748  -1.331  -5.494  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.322  -0.907  -4.357  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.948  -0.768  -3.039  0.00  0.00           N+0
HETATM   18  C   UNK     0       3.298  -0.498  -2.866  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.895  -0.365  -1.673  0.00  0.00           C+0
HETATM   20  H   UNK     0      -4.214  -1.961  -0.209  0.00  0.00           H+0
HETATM   21  H   UNK     0      -3.222  -0.832   0.721  0.00  0.00           H+0
HETATM   22  H   UNK     0      -2.870  -2.604   0.740  0.00  0.00           H+0
HETATM   23  H   UNK     0      -1.020  -1.309   1.344  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.028  -0.886   2.724  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.461  -0.402   2.762  0.00  0.00           H+0
HETATM   26  H   UNK     0      -1.687  -1.516  -5.314  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.459   0.021  -4.926  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.805  -1.724  -4.906  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.863  -0.396  -3.788  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.949  -0.155  -1.555  0.00  0.00           H+0
CONECT    1    2   20   21   22                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5   23                                                  
CONECT    5    6   10    4                                                  
CONECT    6    7    5   24                                                  
CONECT    7    6    8   25                                                  
CONECT    8    9    7                                                       
CONECT    9   19   10    8                                                  
CONECT   10    5    9   11                                                  
CONECT   11   17   12   10                                                  
CONECT   12    3   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   16   15                                                  
CONECT   15   14   26                                                       
CONECT   16   14   17   27   28                                             
CONECT   17   18   11   16                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18    9   30                                                  
CONECT   20    1                                                            
CONECT   21    1                                                            
CONECT   22    1                                                            
CONECT   23    4                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26   15                                                            
CONECT   27   16                                                            
CONECT   28   16                                                            
CONECT   29   18                                                            
CONECT   30   19                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

RDKit          3D

30 33  0  0  0  0  0  0  0  0999 V2000
   -3.1945   -1.7544    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -1.6042   -1.0177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386   -1.3366   -0.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370   -1.2029    0.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -0.9287    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -0.7880    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9345   -0.5172    1.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6996   -0.3775    0.7161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690   -0.5161   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.7895   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.9207   -1.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2657   -1.1961   -2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8979   -1.3359   -3.2587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -1.1992   -4.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7477   -1.3311   -5.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.9069   -4.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -0.7677   -3.0386 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -0.4975   -2.8658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8953   -0.3653   -1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -1.9608   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.8317    0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8698   -2.6045    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -1.3086    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -0.8860    2.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4610   -0.4019    2.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -1.5157   -5.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4587    0.0205   -4.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -1.7237   -4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627   -0.3955   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491   -0.1545   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0
  7  6  1  0
  6  5  2  0
  5 10  1  0
 18 19  2  0
  3  2  1  0
 19  9  1  0
  2  1  1  0
  4  3  2  0
  3 12  1  0
 17 11  1  0
 10  9  2  0
 11 12  2  0
 10 11  1  0
 12 13  1  0
  9  8  1  0
 13 14  2  0
  5  4  1  0
 14 16  1  0
 16 17  1  0
  8  7  2  0
 14 15  1  0
  4 23  1  0
 18 29  1  0
 19 30  1  0
  7 25  1  0
  6 24  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
 16 27  1  0
 16 28  1  0
 15 26  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₁N₃O₂

Average Mass

253.2610 Da

Monoisotopic Mass

253.08513 Da

IUPAC Name

10-methoxy-1,5,12-triazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-2,4(16),5,7,9,11(15),12-heptaen-13-ol

Traditional Name

10-methoxy-1,5,12-triazatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-2,4(16),5,7,9,11(15),12-heptaen-13-ol

CAS Registry Number

Not Available

SMILES

[H]OC1=NC2=C3N(C([H])=C([H])C4=C3C(=C([H])C([H])=N4)C([H])=C2OC([H])([H])[H])C1([H])[H]

InChI Identifier

InChI=1S/C14H11N3O2/c1-19-10-6-8-2-4-15-9-3-5-17-7-11(18)16-13(10)14(17)12(8)9/h2-6H,7H2,1H3,(H,16,18)

InChI Key

WAASJWBXWZGZQU-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Xestospongia	JEOL database	Calcul, L., et al, Tetrahedron 59, 6539 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthyridines. Naphthyridines are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Naphthyridines

Direct Parent

Naphthyridines

Alternative Parents

Substituents

Isoquinoline
Quinoline
Naphthyridine
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Pyridine
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Ether
Azacycle
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organooxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.01	ALOGPS
logP	0.046	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.8	ChemAxon
pKa (Strongest Basic)	7.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.95 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	73.26 m³·mol⁻¹	ChemAxon
Polarizability	26.13 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

9218428

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11043260

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Calcul, L., et al. (2003). Calcul, L., et al, Tetrahedron 59, 6539 (2003). Tetrahedron.

Showing NP-Card for 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one (NP0026284)

MOL for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

3D MOL for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

3D SDF for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

3D-SDF for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

PDB for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

3D PDB for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

SMILES for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

INCHI for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

Structure for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)

3D Structure for NP0026284 ( 11-Methoxy-1H-naphthridino[6,5,4-def]quinoxalin-2(3H)-one)