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Showing NP-Card for 1-methyl-hexahydro-1h-pyrrolizine (NP0156720)

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Record Information
Version2.0
Created at2022-09-02 13:58:14 UTC
Updated at2022-09-02 13:58:14 UTC
NP-MRD IDNP0156720
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-methyl-hexahydro-1h-pyrrolizine
Description100860-09-1 Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom. 1-methyl-hexahydro-1h-pyrrolizine is found in Crotalaria damarensis. Based on a literature review very few articles have been published on 100860-09-1.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)


  Mrv1652309022215582D          

  9 10  0  0  0  0            999 V2000
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   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  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
Download

3D MOL for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.2876   -1.0380   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.1913   -0.5152 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3085    1.2724   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927    1.6767    0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.6096    0.8866 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8372    0.7759    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.6712    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.3788   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324   -0.5998    0.4274 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9357   -2.0998   -0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.9096   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   -0.8067    0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -0.3541   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    1.8763   -1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3531    1.5016    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440    2.6680    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    1.7258    1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6025    1.0957   -0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000    1.4035    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.9660    1.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669   -0.8214   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0791   -2.4487   -0.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9718   -1.1755   -1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3634   -1.1446    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  1  0
  9  2  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  0
  8 23  1  0
  9 24  1  1
M  END
Download

3D SDF for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)


  Mrv1652309022215582D          

  9 10  0  0  0  0            999 V2000
    1.0146   -1.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.1576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   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  1  0  0  0  0
  2  9  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156720

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCN2CCCC12

> <INCHI_IDENTIFIER>
InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3

> <INCHI_KEY>
BFHBAQJJQJPDGF-UHFFFAOYSA-N

> <FORMULA>
C8H15N

> <MOLECULAR_WEIGHT>
125.215

> <EXACT_MASS>
125.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.383512086169745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-hexahydro-1H-pyrrolizine

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.4265042953333331

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.145167092590308

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
39.2119

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-hexahydro-1H-pyrrolizine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)

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PDB for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       1.894  -3.186   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.370  -1.722   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       3.834   0.294   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       5.299   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.204  -0.476   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -1.722   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.834  -1.246   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    2    5                                                  
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END

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3D PDB for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)
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SMILES for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)
CC1CCN2CCCC12
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INCHI for NP0156720 (1-methyl-hexahydro-1h-pyrrolizine)
InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H15N
Average Mass125.2150 Da
Monoisotopic Mass125.12045 Da
IUPAC Name1-methyl-hexahydro-1H-pyrrolizine
Traditional Name1-methyl-hexahydro-1H-pyrrolizine
CAS Registry NumberNot Available
SMILES
CC1CCN2CCCC12
InChI Identifier
InChI=1S/C8H15N/c1-7-4-6-9-5-2-3-8(7)9/h7-8H,2-6H2,1H3
InChI KeyBFHBAQJJQJPDGF-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
Crotalaria damarensisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrrolizidines. Pyrrolizidines are compounds containing a pyrrolizidine, which is a bicyclic ring system made up of two fused pyrrolidine ring sharing a nitrogen atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolizidines  
Sub ClassNot Available
Direct ParentPyrrolizidines  
Alternative Parents
Substituents
  • Pyrrolizidine
    • 

  • N-alkylpyrrolidine
    • 

  • Pyrrolidine
    • 

  • Tertiary aliphatic amine
    • 

  • Tertiary amine
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Amine
    • 

  • 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
logP1.65ALOGPS
logP1.43ChemAxon
logS-0.57ALOGPS
pKa (Strongest Basic)11.15ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity39.21 m³·mol⁻¹ChemAxon
Polarizability15.38 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 ID10468133  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15559671  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]