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Showing NP-Card for 2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine (NP0337283)

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Record Information
Version2.0
Created at2024-09-11 10:09:37 UTC
Updated at2024-09-11 10:09:37 UTC
NP-MRD IDNP0337283
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine
Description2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine 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. 2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine is a strong basic compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)


  Mrv0541 05061311352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    2.0625    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
    1.4289    0.8250    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
   -0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
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3D MOL for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)

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3D SDF for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)

  Mrv0541 05061311352D          

 11 11  0  0  0  0            999 V2000
    0.0000    2.4750    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
    0.7145    2.0625    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
    1.4289    0.8250    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
   -0.7145    1.2375    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337283

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C1\CCCN=C1C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-3-8-5-4-6-10-9(8)7(2)11/h3H,4-6H2,1-2H3/b8-3-

> <INCHI_KEY>
GAEQLABCUJPAHA-BAQGIRSFSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.2056

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.948308161909033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(3Z)-3-ethylidene-3,4,5,6-tetrahydropyridin-2-yl]ethan-1-one

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
2.141351328

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.64455150589555

> <JCHEM_PKA_STRONGEST_BASIC>
4.50333785923387

> <JCHEM_POLAR_SURFACE_AREA>
29.43

> <JCHEM_REFRACTIVITY>
46.042300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3Z)-3-ethylidene-5,6-dihydro-4H-pyridin-2-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)
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PDB for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    8                                                       
CONECT    4    5    6                                                       
CONECT    5    4    8                                                       
CONECT    6    4   10                                                       
CONECT    7    2    9   11                                                  
CONECT    8    3    5    9                                                  
CONECT    9    7    8   10                                                  
CONECT   10    6    9                                                       
CONECT   11    7                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)
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SMILES for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)
C\C=C1\CCCN=C1C(C)=O
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INCHI for NP0337283 (2-Acetyl-3-ethylidene-3,4,5,6-tetrahydropyridine)
InChI=1S/C9H13NO/c1-3-8-5-4-6-10-9(8)7(2)11/h3H,4-6H2,1-2H3/b8-3-
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Synonyms
ValueSource
1-(3-Ethylidene-3,4,5,6-tetrahydro-2-pyridinyl)ethanoneHMDB
Chemical FormulaC9H13NO
Average Mass151.2056 Da
Monoisotopic Mass151.09971 Da
IUPAC Name1-[(3Z)-3-ethylidene-3,4,5,6-tetrahydropyridin-2-yl]ethan-1-one
Traditional Name1-[(3Z)-3-ethylidene-5,6-dihydro-4H-pyridin-2-yl]ethanone
CAS Registry NumberNot Available
SMILES
C\C=C1\CCCN=C1C(C)=O
InChI Identifier
InChI=1S/C9H13NO/c1-3-8-5-4-6-10-9(8)7(2)11/h3H,4-6H2,1-2H3/b8-3-
InChI KeyGAEQLABCUJPAHA-BAQGIRSFSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
    • 

  • Ketone
    • 

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

  • Organic 1,3-dipolar compound
    • 

  • Azacycle
    • 

  • Carbonyl group
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Imine
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • 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
logP2.12ALOGPS
logP2.14ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)18.64ChemAxon
pKa (Strongest Basic)4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.43 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity46.04 m³·mol⁻¹ChemAxon
Polarizability16.95 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040039  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019726  
KNApSAcK IDNot Available
Chemspider ID24192987  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound45085810  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available