NP-MRD: Showing NP-Card for (+)-11-chloromelodinine E (NP0332518)

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Record Information

Version

1.0

Created at

2024-02-20 00:00:38 UTC

Updated at

2024-04-19 10:10:13 UTC

NP-MRD ID

NP0332518

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-11-chloromelodinine E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 02202400002D          

 24 28  0  0  1  0            999 V2000
    0.1502   -3.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533   -2.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -1.6880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848   -1.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2427   -0.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047   -0.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3636   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172    0.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694    0.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865    1.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7342   -0.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.2523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7553   -0.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9678   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310   -1.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8696   -1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680   -3.3148    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  6  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14  3  1  6  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332518

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@]12CCCN3C(=O)C(Cl)=C4C5=CC=CC=C5N(C(=O)CC1)[C@@]234

> <INCHI_IDENTIFIER>
InChI=1S/C19H19ClN2O2/c1-2-18-9-5-11-21-17(24)16(20)15-12-6-3-4-7-13(12)22(19(15,18)21)14(23)8-10-18/h3-4,6-7H,2,5,8-11H2,1H3/t18-,19+/m1/s1

> <INCHI_KEY>
FINOUIGFWOEBPK-MOPGFXCFSA-N

> <FORMULA>
C19H19ClN2O2

> <MOLECULAR_WEIGHT>
342.82

> <EXACT_MASS>
342.1135056

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.16995486870563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R,19R)-9-chloro-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

> <JCHEM_LOGP>
3.0232348966666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6874469198015793

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
91.9537

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(15R,19R)-9-chloro-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-FEB-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-FEB-24         0                                  
HETATM    1  O   UNK     0       0.280  -5.945   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.220  -4.636   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.895  -3.151   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -0.532  -2.371   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.453  -0.803   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.349  -0.159   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.435  -1.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.679  -1.247   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.592   0.491   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.183   0.800   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.148   2.144   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.427  -0.462   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.371  -1.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.383  -2.338   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.277  -0.634   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.747  -1.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.018  -0.150   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.407  -0.816   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.525  -2.351   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.254  -3.221   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.865  -2.555   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.490  -3.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.771  -4.753   0.000  0.00  0.00           C+0
HETATM   24 Cl   UNK     0       3.487  -6.188   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   23                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   12   14                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10                                                            
CONECT   12    7   13                                                       
CONECT   13   12                                                            
CONECT   14    7    3   15   22                                             
CONECT   15   14   10   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   14   23                                                  
CONECT   23   22    2   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₁₉ClN₂O₂

Average Mass

342.8200 Da

Monoisotopic Mass

342.11351 Da

IUPAC Name

(15R,19R)-9-chloro-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

Traditional Name

(15R,19R)-9-chloro-15-ethyl-1,11-diazapentacyclo[9.7.1.0^{2,7}.0^{8,19}.0^{15,19}]nonadeca-2,4,6,8-tetraene-10,18-dione

CAS Registry Number

Not Available

SMILES

CC[C@@]12CCCN3C(=O)C(Cl)=C4C5=CC=CC=C5N(C(=O)CC1)[C@@]234

InChI Identifier

InChI=1S/C19H19ClN2O2/c1-2-18-9-5-11-21-17(24)16(20)15-12-6-3-4-7-13(12)22(19(15,18)21)14(23)8-10-18/h3-4,6-7H,2,5,8-11H2,1H3/t18-,19+/m1/s1

InChI Key

FINOUIGFWOEBPK-MOPGFXCFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	ren.41@osu.edu	The Ohio State University	Yulin Ren	2024-02-20	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 101 MHz, C3D6O, experimental)	ren.41@osu.edu	The Ohio State University	Yulin Ren	2024-02-20	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 400 MHz, C3D6O, experimental)	ren.41@osu.edu	The Ohio State University	Yulin Ren	2024-02-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400.132470802 MHz, C3D6O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.622829803 MHz, C3D6O, 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

Not Available

Chemical Taxonomy

Classification

Not classified

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	3.02	ChemAxon
pKa (Strongest Basic)	-0.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	91.95 m³·mol⁻¹	ChemAxon
Polarizability	35.17 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Not Available

Showing NP-Card for (+)-11-chloromelodinine E (NP0332518)

MOL for NP0332518 ((+)-11-chloromelodinine E)

3D MOL for NP0332518 ((+)-11-chloromelodinine E)

3D SDF for NP0332518 ((+)-11-chloromelodinine E)

3D-SDF for NP0332518 ((+)-11-chloromelodinine E)

PDB for NP0332518 ((+)-11-chloromelodinine E)

3D PDB for NP0332518 ((+)-11-chloromelodinine E)

SMILES for NP0332518 ((+)-11-chloromelodinine E)

INCHI for NP0332518 ((+)-11-chloromelodinine E)

Structure for NP0332518 ((+)-11-chloromelodinine E)

3D Structure for NP0332518 ((+)-11-chloromelodinine E)