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

C24H22N2O2 — CID 67267345

IUPAC1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one
SMILESCc1ccc(-c2cccc3c2c(=O)c(CO)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O2/c1-16-11-12-19(17(2)13-16)20-9-6-10-22-23(20)24(28)21(15-27)25-26(22)14-18-7-4-3-5-8-18/h3-13,27H,14-15H2,1-2H3
InChIKeyPJWNXHCCXVAERE-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.22
Rot. Bonds4

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

1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one (PubChem CID 67267345) has the molecular formula C24H22N2O2 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one.

Molecular Properties

Compound Name1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one
PubChem CID67267345
Molecular FormulaC24H22N2O2
Molecular Weight370.45 g/mol
Exact Mass370.17
IUPAC Name1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one
SMILESCc1ccc(-c2cccc3c2c(=O)c(CO)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C24H22N2O2/c1-16-11-12-19(17(2)13-16)20-9-6-10-22-23(20)24(28)21(15-27)25-26(22)14-18-7-4-3-5-8-18/h3-13,27H,14-15H2,1-2H3
InChIKeyPJWNXHCCXVAERE-UHFFFAOYSA-N
XLogP4.22
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
CID 11610518
5-(2,4-Dimethylphenyl)-3-methyl-1-(1-propylbutyl)cinnolin-4(1H)-one
CID 58938569
3-Ethyl-1-heptan-4-yl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
CID 58938576
Ethyl 4-[5-(2,4-dimethylphenyl)-3-methyl-4-oxocinnolin-1-yl]cyclohexane-1-carboxylate
CID 58938586
5-(2,4-Dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one
CID 58938606
5-(2,4-Dimethylphenyl)-3-methyl-1-pentan-3-ylcinnolin-4-one
CID 58938644
1-Benzyl-5-(2,4-dimethylphenyl)-3-methylcinnolin-4(1H)-one
CID 58938648
5-(2,4-Dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one
CID 58938654
5-(2,4-Dimethylphenyl)-1-(2-ethylbutyl)-3-methylcinnolin-4-one
CID 58938682
1-Benzyl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
CID 67267118
1-Benzyl-3-(hydroxymethyl)-5-mesitylcinnolin-4(1H)-one
CID 67267701
1-Benzyl-5-(2,4-dimethylphenyl)-3-vinylcinnolin-4(1H)-one
CID 67267855

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one?
The IUPAC name of 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one (CID 67267345) is 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one.
What is the SMILES notation for 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one?
The canonical SMILES for 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one is Cc1ccc(-c2cccc3c2c(=O)c(CO)nn3Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one?
The InChIKey is PJWNXHCCXVAERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O2/c1-16-11-12-19(17(2)13-16)20-9-6-10-22-23(20)24(28)21(15-27)25-26(22)14-18-7-4-3-5-8-18/h3-13,27H,14-15H2,1-2H3.
What are the key properties of 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one?
1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one has a molecular weight of 370.45 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(2,4-dimethylphenyl)-3-(hydroxymethyl)cinnolin-4-one is sourced from PubChem (CID 67267345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).