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

C24H22N2O — CID 5046988

IUPAC2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C)cc2)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C24H22N2O/c1-15-8-10-18(11-9-15)23-20(14-25)16(2)26-21-12-19(13-22(27)24(21)23)17-6-4-3-5-7-17/h3-12,19,23-24,26H,13H2,1-2H3
InChIKeyPCQQVVDMTZSTCW-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.74
Rot. Bonds2

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

2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 5046988) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID5046988
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccc(C)cc2)C2C(=O)CC(c3ccccc3)C=C2N1
InChIInChI=1S/C24H22N2O/c1-15-8-10-18(11-9-15)23-20(14-25)16(2)26-21-12-19(13-22(27)24(21)23)17-6-4-3-5-7-17/h3-12,19,23-24,26H,13H2,1-2H3
InChIKeyPCQQVVDMTZSTCW-UHFFFAOYSA-N
XLogP4.74
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile (CID 5046988) is 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)C(c2ccc(C)cc2)C2C(=O)CC(c3ccccc3)C=C2N1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is PCQQVVDMTZSTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-15-8-10-18(11-9-15)23-20(14-25)16(2)26-21-12-19(13-22(27)24(21)23)17-6-4-3-5-7-17/h3-12,19,23-24,26H,13H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile?
2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 354.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 5046988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).