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Showing NP-Card for Octahydroisoindole (NP0140018)

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Record Information
Version2.0
Created at2022-06-29 20:21:15 UTC
Updated at2022-06-29 20:21:15 UTC
NP-MRD IDNP0140018
Secondary Accession NumbersNone
Natural Product Identification
Common NameOctahydroisoindole
DescriptionOctahydro-1H-isoindole belongs to the class of organic compounds known as isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole. Octahydroisoindole was first documented in 2011 (PMID: 21739935). Based on a literature review very few articles have been published on Octahydro-1H-isoindole.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0140018 (Octahydroisoindole)


  Mrv1652306292222212D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
Download

3D MOL for NP0140018 (Octahydroisoindole)

     RDKit          3D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.9865   -0.7430    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0507    0.7074    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8894    1.0728   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3372    0.8083   -0.1015 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6317    1.0523   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.2962    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8214   -0.9117    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -0.7212    0.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6215   -1.0957    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.9207    1.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -1.3484   -0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.3112    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0214    0.8903   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    0.3503   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973    2.1159   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    1.2034    0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206    0.4731   -1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9327    2.0850   -0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    0.1023   -0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006   -1.2324    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -1.7171   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1738   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149   -0.4388    1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -2.1657    1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  1  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  4  8  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  7 21  1  0
  8 22  1  6
  9 23  1  0
  9 24  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  1
M  END
Download

3D SDF for NP0140018 (Octahydroisoindole)


  Mrv1652306292222212D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    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
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0140018

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1NCC2CCCCC12

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

> <INCHI_KEY>
ODSNARDHJFFSRH-UHFFFAOYSA-N

> <FORMULA>
C8H15N

> <MOLECULAR_WEIGHT>
125.215

> <EXACT_MASS>
125.120449487

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.40039865185308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octahydro-1H-isoindole

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.3682760749999998

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.548291677075989

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
38.5774

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.05e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octahydro-1H-isoindole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0140018 (Octahydroisoindole)

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PDB for NP0140018 (Octahydroisoindole)
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       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.220   2.843   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
CONECT    1    2    9                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8    1                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END

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3D PDB for NP0140018 (Octahydroisoindole)
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SMILES for NP0140018 (Octahydroisoindole)
C1NCC2CCCCC12
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INCHI for NP0140018 (Octahydroisoindole)
InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H15N
Average Mass125.2150 Da
Monoisotopic Mass125.12045 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C1NCC2CCCCC12
InChI Identifier
InChI=1S/C8H15N/c1-2-4-8-6-9-5-7(8)3-1/h7-9H,1-6H2
InChI KeyODSNARDHJFFSRH-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 isoindoles. These are heteropolycyclic compounds with a structure containing isoindole, a benzo-fused pyrrole.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassIsoindoles and derivatives  
Sub ClassIsoindoles  
Direct ParentIsoindoles  
Alternative Parents
Substituents
  • Isoindole
    • 

  • Isoindoline
    • 

  • Pyrrolidine
    • 

  • Azacycle
    • 

  • Secondary amine
    • 

  • Secondary aliphatic amine
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID362845  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound409979  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Shao L, Hewitt MC, Malcolm SC, Wang F, Ma J, Campbell UC, Spicer NA, Engel SR, Hardy LW, Jiang ZD, Schreiber R, Spear KL, Varney MA: Synthesis and pharmacological characterization of bicyclic triple reuptake inhibitor 3-aryl octahydrocyclopenta[c]pyrrole analogues. J Med Chem. 2011 Aug 11;54(15):5283-95. doi: 10.1021/jm101312a. Epub 2011 Jul 8. [PubMed:21739935  ]