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Showing NP-Card for 1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one (NP0336150)

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Record Information
Version2.0
Created at2024-09-11 04:57:52 UTC
Updated at2024-09-11 04:57:52 UTC
NP-MRD IDNP0336150
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one
Description1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review very few articles have been published on 1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)


  Mrv2104 05262307302D          

 11 12  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
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3D MOL for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)

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3D SDF for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)

  Mrv2104 05262307302D          

 11 12  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336150

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC2=C(NCCC2)C1=O

> <INCHI_IDENTIFIER>
InChI=1/C9H13NO/c1-6-5-7-3-2-4-10-8(7)9(6)11/h6,10H,2-5H2,1H3

> <INCHI_KEY>
LFRLCCUBWRWDCF-UHFFFAOYNA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.209

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.04693790841705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one

> <JCHEM_LOGP>
1.075574222666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.924045971435436

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
44.8651

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
6-methyl-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)
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PDB for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       0.877   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.454   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.787   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6    7                                                       
CONECT    6    1    5    9                                                  
CONECT    7    3    5    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    6    8   11                                                  
CONECT   10    4    8                                                       
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)
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SMILES for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)
CC1CC2=C(NCCC2)C1=O
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INCHI for NP0336150 (1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one)
InChI=1/C9H13NO/c1-6-5-7-3-2-4-10-8(7)9(6)11/h6,10H,2-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H13NO
Average Mass151.2090 Da
Monoisotopic Mass151.09971 Da
IUPAC Name6-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
Traditional Name6-methyl-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one
CAS Registry NumberNot Available
SMILES
CC1CC2=C(NCCC2)C1=O
InChI Identifier
InChI=1/C9H13NO/c1-6-5-7-3-2-4-10-8(7)9(6)11/h6,10H,2-5H2,1H3
InChI KeyLFRLCCUBWRWDCF-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassHydropyridines  
Direct ParentTetrahydropyridines  
Alternative Parents
Substituents
  • Tetrahydropyridine
    • 

  • Ketone
    • 

  • Secondary aliphatic amine
    • 

  • Enamine
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.08ChemAxon
pKa (Strongest Basic)3.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity44.87 m³·mol⁻¹ChemAxon
Polarizability17.05 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available