(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C23H20N2O — CID 700176

IUPAC(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C23H20N2O/c1-15-19(14-24)22(17-10-6-3-7-11-17)23-20(25-15)12-18(13-21(23)26)16-8-4-2-5-9-16/h2-11,18,22,25H,12-13H2,1H3/t18-,22+/m0/s1
InChIKeyCKPJRAQYBABQRJ-PGRDOPGGSA-N
MW340.43 g/mol
LogP4.57
Rot. Bonds2

About (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 700176) has the molecular formula C23H20N2O and a molecular weight of 340.43 g/mol. Its IUPAC name is (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID700176
Molecular FormulaC23H20N2O
Molecular Weight340.43 g/mol
Exact Mass340.16
IUPAC Name(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1
InChIInChI=1S/C23H20N2O/c1-15-19(14-24)22(17-10-6-3-7-11-17)23-20(25-15)12-18(13-21(23)26)16-8-4-2-5-9-16/h2-11,18,22,25H,12-13H2,1H3/t18-,22+/m0/s1
InChIKeyCKPJRAQYBABQRJ-PGRDOPGGSA-N
XLogP4.57
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

(4S,7S)-4-(4-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1098875
(4R,7R)-4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1042300
(4S,7R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1113102
4-(3-fluorophenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3131385
4-[4-(diethylamino)phenyl]-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 3128833
ethyl (4S,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 28595532
(4R,7R)-7-(4-chlorophenyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1360001
(4R,7S)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110616
(4R,7R)-7-(4-chlorophenyl)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1110618
2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
(4S,7R)-4-(2,3-dimethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 1117624
methyl (4R,7R)-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1117605

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 700176) is (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccccc3)CC2=O)N1.
What is the InChIKey of (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is CKPJRAQYBABQRJ-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H20N2O/c1-15-19(14-24)22(17-10-6-3-7-11-17)23-20(25-15)12-18(13-21(23)26)16-8-4-2-5-9-16/h2-11,18,22,25H,12-13H2,1H3/t18-,22+/m0/s1.
What are the key properties of (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
(4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 340.43 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-2-methyl-5-oxo-4,7-diphenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 700176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).