1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one

C25H24N2O — CID 67267118

IUPAC1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCc1cc(C)c(-c2cccc3c2c(=O)c(C)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H24N2O/c1-16-13-17(2)23(18(3)14-16)21-11-8-12-22-24(21)25(28)19(4)26-27(22)15-20-9-6-5-7-10-20/h5-14H,15H2,1-4H3
InChIKeyYXQKDZVXXWMDNU-UHFFFAOYSA-N
MW368.48 g/mol
LogP5.35
Rot. Bonds3

About 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one

1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one (PubChem CID 67267118) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
PubChem CID67267118
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCc1cc(C)c(-c2cccc3c2c(=O)c(C)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H24N2O/c1-16-13-17(2)23(18(3)14-16)21-11-8-12-22-24(21)25(28)19(4)26-27(22)15-20-9-6-5-7-10-20/h5-14H,15H2,1-4H3
InChIKeyYXQKDZVXXWMDNU-UHFFFAOYSA-N
XLogP5.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The IUPAC name of 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one (CID 67267118) is 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one.
What is the SMILES notation for 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The canonical SMILES for 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one is Cc1cc(C)c(-c2cccc3c2c(=O)c(C)nn3Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The InChIKey is YXQKDZVXXWMDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O/c1-16-13-17(2)23(18(3)14-16)21-11-8-12-22-24(21)25(28)19(4)26-27(22)15-20-9-6-5-7-10-20/h5-14H,15H2,1-4H3.
What are the key properties of 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one has a molecular weight of 368.48 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one is sourced from PubChem (CID 67267118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).