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Showing NP-Card for 5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one (NP0338111)

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Record Information
Version2.0
Created at2024-09-11 13:53:15 UTC
Updated at2024-09-11 13:53:15 UTC
NP-MRD IDNP0338111
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)


  Mrv2104 05262316252D          

 12 13  0  0  0  0            999 V2000
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    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
    1.2949    0.4125    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
    2.5645    0.8250    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
    2.5645    0.0000    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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
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3D MOL for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

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3D SDF for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)

  Mrv2104 05262316252D          

 12 13  0  0  0  0            999 V2000
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    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
    1.2949    0.4125    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
    2.5645    0.8250    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
    2.5645    0.0000    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
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1CC(=O)C2=C1CCCN2

> <INCHI_IDENTIFIER>
InChI=1/C10H15NO/c1-2-7-6-9(12)10-8(7)4-3-5-11-10/h7,11H,2-6H2,1H3

> <INCHI_KEY>
NGMCKGVAXGETLC-UHFFFAOYNA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.236

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
19.009405483030257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.264175705666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8268765041377035

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
49.4402

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)
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PDB for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-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       1.340   3.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.846   3.481   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   0.000   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       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   1.540   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  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.121  -0.770   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       2.846  -1.941   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    8                                                       
CONECT    5    3   11                                                       
CONECT    6    7    9                                                       
CONECT    7    2    6    8                                                  
CONECT    8    4    7   10                                                  
CONECT    9    6   10   12                                                  
CONECT   10    8    9   11                                                  
CONECT   11    5   10                                                       
CONECT   12    9                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)
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SMILES for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)
CCC1CC(=O)C2=C1CCCN2
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INCHI for NP0338111 (5-Ethyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one)
InChI=1/C10H15NO/c1-2-7-6-9(12)10-8(7)4-3-5-11-10/h7,11H,2-6H2,1H3
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SynonymsNot Available
Chemical FormulaC10H15NO
Average Mass165.2360 Da
Monoisotopic Mass165.11536 Da
IUPAC Name5-ethyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
Traditional Name5-ethyl-1H,2H,3H,4H,5H,6H-cyclopenta[b]pyridin-7-one
CAS Registry NumberNot Available
SMILES
CCC1CC(=O)C2=C1CCCN2
InChI Identifier
InChI=1/C10H15NO/c1-2-7-6-9(12)10-8(7)4-3-5-11-10/h7,11H,2-6H2,1H3
InChI KeyNGMCKGVAXGETLC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.26ChemAxon
pKa (Strongest Basic)3.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity49.44 m³·mol⁻¹ChemAxon
Polarizability19.01 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available