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

C24H30N2O — CID 58938569

IUPAC5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one
SMILESCCCC(CCC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C24H30N2O/c1-6-9-19(10-7-2)26-22-12-8-11-21(23(22)24(27)18(5)25-26)20-14-13-16(3)15-17(20)4/h8,11-15,19H,6-7,9-10H2,1-5H3
InChIKeyDGSCLWQMKQHLGD-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.13
Rot. Bonds6

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

5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one (PubChem CID 58938569) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one
PubChem CID58938569
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one
SMILESCCCC(CCC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C24H30N2O/c1-6-9-19(10-7-2)26-22-12-8-11-21(23(22)24(27)18(5)25-26)20-14-13-16(3)15-17(20)4/h8,11-15,19H,6-7,9-10H2,1-5H3
InChIKeyDGSCLWQMKQHLGD-UHFFFAOYSA-N
XLogP6.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.52
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one (CID 58938569) is 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one is CCCC(CCC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21.
What is the InChIKey of 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one?
The InChIKey is DGSCLWQMKQHLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-6-9-19(10-7-2)26-22-12-8-11-21(23(22)24(27)18(5)25-26)20-14-13-16(3)15-17(20)4/h8,11-15,19H,6-7,9-10H2,1-5H3.
What are the key properties of 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one?
5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one has a molecular weight of 362.52 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-1-heptan-4-yl-3-methylcinnolin-4-one is sourced from PubChem (CID 58938569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).