1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one

C24H22N2O — CID 58938648

IUPAC1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one
SMILESCc1ccc(-c2cccc3c2c(=O)c(C)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O/c1-16-12-13-20(17(2)14-16)21-10-7-11-22-23(21)24(27)18(3)25-26(22)15-19-8-5-4-6-9-19/h4-14H,15H2,1-3H3
InChIKeyWMQKLWYBZHQDIB-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.04
Rot. Bonds3

About 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one

1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one (PubChem CID 58938648) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one.

Molecular Properties

Compound Name1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one
PubChem CID58938648
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one
SMILESCc1ccc(-c2cccc3c2c(=O)c(C)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O/c1-16-12-13-20(17(2)14-16)21-10-7-11-22-23(21)24(27)18(3)25-26(22)15-19-8-5-4-6-9-19/h4-14H,15H2,1-3H3
InChIKeyWMQKLWYBZHQDIB-UHFFFAOYSA-N
XLogP5.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one?
The IUPAC name of 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one (CID 58938648) is 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one.
What is the SMILES notation for 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one?
The canonical SMILES for 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one is Cc1ccc(-c2cccc3c2c(=O)c(C)nn3Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one?
The InChIKey is WMQKLWYBZHQDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O/c1-16-12-13-20(17(2)14-16)21-10-7-11-22-23(21)24(27)18(3)25-26(22)15-19-8-5-4-6-9-19/h4-14H,15H2,1-3H3.
What are the key properties of 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one?
1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one has a molecular weight of 354.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4-one is sourced from PubChem (CID 58938648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).