4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile

C24H22N2O2 — CID 4138377

IUPAC4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1ccccc1C1C(C#N)=C(C)NC2=CC(c3ccccc3)CC(=O)C21
InChIInChI=1S/C24H22N2O2/c1-15-19(14-25)23(18-10-6-7-11-22(18)28-2)24-20(26-15)12-17(13-21(24)27)16-8-4-3-5-9-16/h3-12,17,23-24,26H,13H2,1-2H3
InChIKeyFLUAOVGEBJIHRY-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.44
Rot. Bonds3

About 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile

4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 4138377) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID4138377
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCOc1ccccc1C1C(C#N)=C(C)NC2=CC(c3ccccc3)CC(=O)C21
InChIInChI=1S/C24H22N2O2/c1-15-19(14-25)23(18-10-6-7-11-22(18)28-2)24-20(26-15)12-17(13-21(24)27)16-8-4-3-5-9-16/h3-12,17,23-24,26H,13H2,1-2H3
InChIKeyFLUAOVGEBJIHRY-UHFFFAOYSA-N
XLogP4.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
CID 5046988
methyl 4-(2-chlorophenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3294477
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
cyclopentyl 4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998851
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
propan-2-yl 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-thiophen-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3617840
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
methyl 7-(3,4-dimethoxyphenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4754763
(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
cyclohexyl 2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4048218
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile (CID 4138377) is 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile is COc1ccccc1C1C(C#N)=C(C)NC2=CC(c3ccccc3)CC(=O)C21.
What is the InChIKey of 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is FLUAOVGEBJIHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-15-19(14-25)23(18-10-6-7-11-22(18)28-2)24-20(26-15)12-17(13-21(24)27)16-8-4-3-5-9-16/h3-12,17,23-24,26H,13H2,1-2H3.
What are the key properties of 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 370.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 4138377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).