2-Amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Basic information
- CAS
442523-52-6- Standard SMILES
COc1ccc(OC)c(C2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(c2ccccc2)C3)c1- InChIKey
LCWIFYVZOANMCZ-UHFFFAOYSA-N- Molecular formula
- C26H28N4O3
- Average molar mass
- 444.5 g/mol
- Monoisotopic mass
- 444.21614077
Names & identifiers
- Preferred name
- 2-Amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
- IUPAC
- 2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-7-phenyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
- English name
- 2-Amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- Molecular formula
- C26H28N4O3
- Molecular weight
- 444.53
Names & synonyms
2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-5-oxo-7-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileOprea1_000404STK774084AKOS001639564AKOS022002068SR-01000490467SR-01000490467-12-AMINO-4-(2,5-DIMETHOXYPHENYL)-1-(DIMETHYLAMINO)-5-OXO-7-PHENYL-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE3-Quinolinecarbonitrile, 2-amino-4-(2,5-dimethoxyphenyl)-1-(dimethylamino)-1,4,5,6,7,8-hexahydro-5-oxo-7-phenyl-
Database identifiers
- CAS
442523-52-6- PubChem CID
- 3741014
- EC Number
- 135-039-3
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 91.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 864
Physicochemical properties
- Boiling point
- 647.732 · 647.732±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.286 · 1.286±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 5.888 · 5.888±0.60(predicted)
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