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Showing NP-Card for 3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine (NP0295932)

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Record Information
Version2.0
Created at2022-09-10 05:12:56 UTC
Updated at2022-09-10 05:12:56 UTC
NP-MRD IDNP0295932
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine
Description3,4-Dihydro-1'H,4'H,5H,5'H,6H,6'H-2,3'-bipyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. 3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine is found in Genista hystrix. 3,4-Dihydro-1'H,4'H,5H,5'H,6H,6'H-2,3'-bipyridine is a very strong basic compound (based on its pKa).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)


  Mrv1533004191514522D          

 12 13  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
Download

3D MOL for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)

     RDKit          3D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.4379    0.4225    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8083   -0.0935   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -0.3579   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2368   -0.8717   -1.0633 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6820   -1.1079   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4071    0.0755   -0.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919    0.8506    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972   -0.1010    1.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.4254   -1.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.3306   -1.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.7823   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508    0.6989    0.9473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.6712    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -2.0187   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.3901   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3230   -0.2776    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    0.7582   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2017    1.2302    1.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    1.7139    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0525   -1.0362    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    0.2756    2.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -1.4965   -1.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056    0.1793   -2.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -1.2716   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4098   -0.1422   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848    0.6694   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549    1.7608   -0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.8323    1.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0
  7  8  1  0
  8  3  1  0
  3  4  2  0
  4  5  1  0
  3  2  1  0
  2  1  2  0
  1 12  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  5  6  1  0
  9  2  1  0
  6 16  1  0
  6 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  5 14  1  0
  5 15  1  0
  1 13  1  0
 12 28  1  0
 11 26  1  0
 11 27  1  0
 10 24  1  0
 10 25  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)


  Mrv1533004191514522D          

 12 13  0  0  0  0            999 V2000
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1CCC(=NC1)C1=CNCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h8,11H,1-7H2

> <INCHI_KEY>
KFDHPHHLOBEYFQ-UHFFFAOYSA-N

> <FORMULA>
C10H16N2

> <MOLECULAR_WEIGHT>
164.252

> <EXACT_MASS>
164.131348523

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.658579869398004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(1,4,5,6-tetrahydropyridin-3-yl)-2,3,4,5-tetrahydropyridine

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.3420553063333331

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.416209896346551

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
50.9289

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1,4,5,6-tetrahydropyridin-3-yl)-3,4,5,6-tetrahydropyridine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)

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PDB for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)
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SMILES for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)
C1CCC(=NC1)C1=CNCCC1
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INCHI for NP0295932 (3,4-dihydro-1'h,4'h,5h,5'h,6h,6'h-2,3'-bipyridine)
InChI=1S/C10H16N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h8,11H,1-7H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H16N2
Average Mass164.2520 Da
Monoisotopic Mass164.13135 Da
IUPAC Name6-(1,4,5,6-tetrahydropyridin-3-yl)-2,3,4,5-tetrahydropyridine
Traditional Name2-(1,4,5,6-tetrahydropyridin-3-yl)-3,4,5,6-tetrahydropyridine
CAS Registry NumberNot Available
SMILES
C1CCC(=NC1)C1=CNCCC1
InChI Identifier
InChI=1S/C10H16N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h8,11H,1-7H2
InChI KeyKFDHPHHLOBEYFQ-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
Genista hystrixLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of  pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassHydropyridines  
Direct ParentTetrahydropyridines  
Alternative Parents
Substituents
  • Tetrahydropyridine
    • 

  • Ketimine
    • 

  • Secondary aliphatic amine
    • 

  • Enamine
    • 

  • Allylamine
    • 

  • Azacycle
    • 

  • Organic 1,3-dipolar compound
    • 

  • Propargyl-type 1,3-dipolar organic compound
    • 

  • Secondary amine
    • 

  • Amine
    • 

  • Organonitrogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Imine
    • 

  • Organopnictogen compound
    • 

  • Organic nitrogen compound
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.24ALOGPS
logP1.34ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)10.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area24.39 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity50.93 m³·mol⁻¹ChemAxon
Polarizability19.66 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]