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Showing NP-Card for 1-methyl-9-azabicyclo[3.3.1]nonan-3-one (NP0211403)

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Record Information
Version2.0
Created at2022-09-05 09:40:26 UTC
Updated at2022-09-05 09:40:26 UTC
NP-MRD IDNP0211403
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methyl-9-azabicyclo[3.3.1]nonan-3-one
DescriptionAC1LCBJ5 belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone. 1-methyl-9-azabicyclo[3.3.1]nonan-3-one is found in Cryptolaemus montrouzieri, Epilachna varivestis, Picea breweriana, Picea sitchensis and Pinus ponderosa. AC1LCBJ5 is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)


  Mrv1533004161521022D          

 11 12  0  0  0  0            999 V2000
    1.5335    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
Download

3D MOL for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)

     RDKit          3D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.1620   -0.2816   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9806   -0.0326   -0.1346 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5598   -1.2032    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7188   -1.9244    0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9008   -0.9231    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2097    0.3025    0.0878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4873    1.7132   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    2.2447    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1356    3.4015    0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0112    1.3086    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843    0.1391   -0.9724 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629    0.5557   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -1.1860   -1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -0.4818   -0.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -1.9891    0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -1.0414    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9911   -2.5854    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043   -2.4545   -0.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6865   -1.1234    0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415   -1.1754   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    0.2626    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7300    2.0078   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1955    2.1012    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617    1.7859    0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    1.1695    1.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3672   -0.5902   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  6 11  1  0
 10  2  1  0
 11  2  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  1
  7 22  1  0
  7 23  1  0
 10 24  1  0
 10 25  1  0
 11 26  1  0
M  END
Download

3D SDF for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)


  Mrv1533004161521022D          

 11 12  0  0  0  0            999 V2000
    1.5335    1.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5335   -1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6114    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    0.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029    0.0533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0211403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC12CCCC(CC(=O)C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO/c1-9-4-2-3-7(10-9)5-8(11)6-9/h7,10H,2-6H2,1H3

> <INCHI_KEY>
BWXDELRNNYLLKB-UHFFFAOYSA-N

> <FORMULA>
C9H15NO

> <MOLECULAR_WEIGHT>
153.225

> <EXACT_MASS>
153.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.106320749348058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-9-azabicyclo[3.3.1]nonan-3-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.0405617946666665

> <ALOGPS_LOGS>
-0.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.20358162211412

> <JCHEM_PKA_STRONGEST_BASIC>
8.288421000057513

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
43.28939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-9-azabicyclo[3.3.1]nonan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)

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PDB for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       2.862   3.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.862   2.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.440   1.522   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.850   0.099   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.440  -1.323   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.862  -1.913   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.285  -1.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.875   0.099   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.415   0.099   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.285   1.522   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       3.365   0.099   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3   10   11                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2                                                       
CONECT   11    6    2                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   24    0
END

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3D PDB for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)
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SMILES for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)
CC12CCCC(CC(=O)C1)N2
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INCHI for NP0211403 (1-methyl-9-azabicyclo[3.3.1]nonan-3-one)
InChI=1S/C9H15NO/c1-9-4-2-3-7(10-9)5-8(11)6-9/h7,10H,2-6H2,1H3
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View in JSmol
Synonyms
ValueSource
EuphococcinineMeSH
Chemical FormulaC9H15NO
Average Mass153.2250 Da
Monoisotopic Mass153.11536 Da
IUPAC Name1-methyl-9-azabicyclo[3.3.1]nonan-3-one
Traditional Name1-methyl-9-azabicyclo[3.3.1]nonan-3-one
CAS Registry NumberNot Available
SMILES
CC12CCCC(CC(=O)C1)N2
InChI Identifier
InChI=1S/C9H15NO/c1-9-4-2-3-7(10-9)5-8(11)6-9/h7,10H,2-6H2,1H3
InChI KeyBWXDELRNNYLLKB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Cryptolaemus montrouzieriLOTUS Database
Epilachna varivestisLOTUS Database
Picea brewerianaLOTUS Database
Picea sitchensisLOTUS Database
Pinus ponderosaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as piperidinones. Piperidinones are compounds containing a piperidine ring which bears a ketone.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPiperidines  
Sub ClassPiperidinones  
Direct ParentPiperidinones  
Alternative Parents
Substituents
  • Piperidinone
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Secondary aliphatic amine
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Organopnictogen compound
    • 

  • Amine
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP0.68ALOGPS
logP1.04ChemAxon
logS-0.72ALOGPS
pKa (Strongest Acidic)18.2ChemAxon
pKa (Strongest Basic)8.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity43.29 m³·mol⁻¹ChemAxon
Polarizability17.11 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 Compound573579  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]