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Showing NP-Card for Nortropinone hydrochloride (NP0140023)

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Record Information
Version2.0
Created at2022-06-29 20:42:33 UTC
Updated at2022-06-29 20:42:33 UTC
NP-MRD IDNP0140023
Secondary Accession NumbersNone
Natural Product Identification
Common NameNortropinone hydrochloride
Description25602-68-0 Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane. Based on a literature review very few articles have been published on 25602-68-0.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0140023 (Nortropinone hydrochloride)


  Mrv1652306292222422D          

 10 10  0  0  0  0            999 V2000
   -1.0561    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.0000    0.0000 Cl  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
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3D MOL for NP0140023 (Nortropinone hydrochloride)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.6886    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    2.7975    0.7542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2070    1.6228    0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4367    0.9178    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924   -0.3311   -0.7265 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6658   -1.3701    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -1.5144    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.2162   -0.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1157    0.9679    0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -0.1056   -1.4546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058    1.5557   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710    0.5911    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7464   -0.6757   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166   -2.2760    0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0008   -1.0444    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -1.6791    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577   -2.3315   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2629   -0.2650   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.7370    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4114    0.7289    1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3184    0.8904   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  1  0
  5 10  1  0
  4  3  1  0
 10  8  1  0
  1 11  1  0
  9 20  1  0
  9 21  1  0
  8 19  1  6
  7 17  1  0
  7 18  1  0
  6 15  1  0
  6 16  1  0
  5 14  1  6
  4 12  1  0
  4 13  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0140023 (Nortropinone hydrochloride)


  Mrv1652306292222422D          

 10 10  0  0  0  0            999 V2000
   -1.0561    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4111    0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1794   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5797    0.0000    0.0000 Cl  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  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140023

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.O=C1CC2CCC(C1)N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H

> <INCHI_KEY>
MZQWQFWRSDNBPV-UHFFFAOYSA-N

> <FORMULA>
C7H12ClNO

> <MOLECULAR_WEIGHT>
161.63

> <EXACT_MASS>
161.0607417

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
13.394703257085414

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-azabicyclo[3.2.1]octan-3-one hydrochloride

> <ALOGPS_LOGP>
-0.04

> <JCHEM_LOGP>
0.31541646133333356

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.096631357825252

> <JCHEM_PKA_STRONGEST_BASIC>
10.331115323504957

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
34.0502

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-azabicyclo[3.2.1]octan-3-one hydrochloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0140023 (Nortropinone hydrochloride)

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PDB for NP0140023 (Nortropinone hydrochloride)
HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -1.971   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.971  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.767  -1.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.734  -1.387   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.402   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.942   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.734   1.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.767   1.730   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.335  -0.000   0.000  0.00  0.00           N+0
HETATM   10 Cl   UNK     0       6.682   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2    8                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    1    9                                                  
CONECT    9    8    3                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0140023 (Nortropinone hydrochloride)
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SMILES for NP0140023 (Nortropinone hydrochloride)
Cl.O=C1CC2CCC(C1)N2
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INCHI for NP0140023 (Nortropinone hydrochloride)
InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H12ClNO
Average Mass161.6300 Da
Monoisotopic Mass161.06074 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
Cl.O=C1CC2CCC(C1)N2
InChI Identifier
InChI=1S/C7H11NO.ClH/c9-7-3-5-1-2-6(4-7)8-5;/h5-6,8H,1-4H2;1H
InChI KeyMZQWQFWRSDNBPV-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]Octane.
KingdomOrganic compounds  
Super ClassAlkaloids and derivatives  
ClassTropane alkaloids  
Sub ClassNot Available
Direct ParentTropane alkaloids  
Alternative Parents
Substituents
  • Tropane alkaloid
    • 

  • Piperidinone
    • 

  • Piperidine
    • 

  • Pyrrolidine
    • 

  • Ketone
    • 

  • Cyclic ketone
    • 

  • Secondary aliphatic amine
    • 

  • Secondary amine
    • 

  • Azacycle
    • 

  • Organoheterocyclic compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic nitrogen compound
    • 

  • Amine
    • 

  • Carbonyl group
    • 

  • Hydrochloride
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID10759708  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13091218  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available