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

C25H32N2O — CID 11610518

IUPAC1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCCCC(CCC)n1nc(C)c(=O)c2c(-c3c(C)cc(C)cc3C)cccc21
InChIInChI=1S/C25H32N2O/c1-7-10-20(11-8-2)27-22-13-9-12-21(24(22)25(28)19(6)26-27)23-17(4)14-16(3)15-18(23)5/h9,12-15,20H,7-8,10-11H2,1-6H3
InChIKeyAWUSUWPZYYUAAT-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.44
Rot. Bonds6

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

1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one (PubChem CID 11610518) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one.

Molecular Properties

Compound Name1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
PubChem CID11610518
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one
SMILESCCCC(CCC)n1nc(C)c(=O)c2c(-c3c(C)cc(C)cc3C)cccc21
InChIInChI=1S/C25H32N2O/c1-7-10-20(11-8-2)27-22-13-9-12-21(24(22)25(28)19(6)26-27)23-17(4)14-16(3)15-18(23)5/h9,12-15,20H,7-8,10-11H2,1-6H3
InChIKeyAWUSUWPZYYUAAT-UHFFFAOYSA-N
XLogP6.44
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The IUPAC name of 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one (CID 11610518) is 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one.
What is the SMILES notation for 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The canonical SMILES for 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one is CCCC(CCC)n1nc(C)c(=O)c2c(-c3c(C)cc(C)cc3C)cccc21.
What is the InChIKey of 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
The InChIKey is AWUSUWPZYYUAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-7-10-20(11-8-2)27-22-13-9-12-21(24(22)25(28)19(6)26-27)23-17(4)14-16(3)15-18(23)5/h9,12-15,20H,7-8,10-11H2,1-6H3.
What are the key properties of 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one?
1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one has a molecular weight of 376.54 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-4-yl-3-methyl-5-(2,4,6-trimethylphenyl)cinnolin-4-one is sourced from PubChem (CID 11610518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).