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

C25H24N2O2 — CID 67267701

IUPAC1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCc1cc(C)c(-c2cccc3c2c(=O)c(CO)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H24N2O2/c1-16-12-17(2)23(18(3)13-16)20-10-7-11-22-24(20)25(29)21(15-28)26-27(22)14-19-8-5-4-6-9-19/h4-13,28H,14-15H2,1-3H3
InChIKeyFYBMYDFDVNIFNK-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.53
Rot. Bonds4

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

1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one (PubChem CID 67267701) has the molecular formula C25H24N2O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one
PubChem CID67267701
Molecular FormulaC25H24N2O2
Molecular Weight384.48 g/mol
Exact Mass384.18
IUPAC Name1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCc1cc(C)c(-c2cccc3c2c(=O)c(CO)nn3Cc2ccccc2)c(C)c1
InChIInChI=1S/C25H24N2O2/c1-16-12-17(2)23(18(3)13-16)20-10-7-11-22-24(20)25(29)21(15-28)26-27(22)14-19-8-5-4-6-9-19/h4-13,28H,14-15H2,1-3H3
InChIKeyFYBMYDFDVNIFNK-UHFFFAOYSA-N
XLogP4.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The IUPAC name of 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one (CID 67267701) is 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one.
What is the SMILES notation for 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The canonical SMILES for 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one is Cc1cc(C)c(-c2cccc3c2c(=O)c(CO)nn3Cc2ccccc2)c(C)c1.
What is the InChIKey of 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The InChIKey is FYBMYDFDVNIFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O2/c1-16-12-17(2)23(18(3)13-16)20-10-7-11-22-24(20)25(29)21(15-28)26-27(22)14-19-8-5-4-6-9-19/h4-13,28H,14-15H2,1-3H3.
What are the key properties of 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one has a molecular weight of 384.48 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(hydroxymethyl)-5-(2,4,6-trimethylphenyl)cinnolin-4-one is sourced from PubChem (CID 67267701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).