(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

C23H18Cl2N2O — CID 6962145

IUPAC(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)[C@@H]2C(=O)C[C@@H](c3ccccc3)CC2=N1
InChIInChI=1S/C23H18Cl2N2O/c1-13-17(12-26)21(16-8-5-9-18(24)23(16)25)22-19(27-13)10-15(11-20(22)28)14-6-3-2-4-7-14/h2-9,15,21-22H,10-11H2,1H3/t15-,21+,22-/m0/s1
InChIKeyXTWNEAKQJKTHLJ-ARBPTSGCSA-N
MW409.32 g/mol
LogP6.09
Rot. Bonds2

About (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile

(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (PubChem CID 6962145) has the molecular formula C23H18Cl2N2O and a molecular weight of 409.32 g/mol. Its IUPAC name is (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
PubChem CID6962145
Molecular FormulaC23H18Cl2N2O
Molecular Weight409.32 g/mol
Exact Mass408.08
IUPAC Name(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)[C@@H]2C(=O)C[C@@H](c3ccccc3)CC2=N1
InChIInChI=1S/C23H18Cl2N2O/c1-13-17(12-26)21(16-8-5-9-18(24)23(16)25)22-19(27-13)10-15(11-20(22)28)14-6-3-2-4-7-14/h2-9,15,21-22H,10-11H2,1H3/t15-,21+,22-/m0/s1
InChIKeyXTWNEAKQJKTHLJ-ARBPTSGCSA-N
XLogP6.09
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.32
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,4aS,7S)-2-methyl-5-oxo-7-phenyl-4-(2-propan-2-yloxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 7102545
(4R,7S)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068012
(4R,7R)-2-amino-4-(2,3-dichlorophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1068013
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
(4S,7S)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 6960684
(7S,10S)-7,10-diphenyl-7,8,9a,10-tetrahydro-6H-indeno[1,2-b]quinoline-9,11-dione
CID 7317457
benzyl 4-(3-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91451622
(4S,4aR)-4-(2-chlorophenyl)-2-methylsulfanyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile
CID 7986535
methyl 4-(2,3-dichlorophenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 90744280
methyl (4S,7R)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7083067
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7182239

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The IUPAC name of (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile (CID 6962145) is (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is CC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)[C@@H]2C(=O)C[C@@H](c3ccccc3)CC2=N1.
What is the InChIKey of (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
The InChIKey is XTWNEAKQJKTHLJ-ARBPTSGCSA-N. The full InChI is InChI=1S/C23H18Cl2N2O/c1-13-17(12-26)21(16-8-5-9-18(24)23(16)25)22-19(27-13)10-15(11-20(22)28)14-6-3-2-4-7-14/h2-9,15,21-22H,10-11H2,1H3/t15-,21+,22-/m0/s1.
What are the key properties of (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile?
(4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile has a molecular weight of 409.32 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7S)-4-(2,3-dichlorophenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 6962145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).