5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one

C25H32N2O — CID 58938654

IUPAC5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one
SMILESCCCC(CCC)n1nc(CC)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C25H32N2O/c1-6-10-19(11-7-2)27-23-13-9-12-21(20-15-14-17(4)16-18(20)5)24(23)25(28)22(8-3)26-27/h9,12-16,19H,6-8,10-11H2,1-5H3
InChIKeyMVLSYJBLFFZEKU-UHFFFAOYSA-N
MW376.54 g/mol
LogP6.38
Rot. Bonds7

About 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one

5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one (PubChem CID 58938654) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one
PubChem CID58938654
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one
SMILESCCCC(CCC)n1nc(CC)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C25H32N2O/c1-6-10-19(11-7-2)27-23-13-9-12-21(20-15-14-17(4)16-18(20)5)24(23)25(28)22(8-3)26-27/h9,12-16,19H,6-8,10-11H2,1-5H3
InChIKeyMVLSYJBLFFZEKU-UHFFFAOYSA-N
XLogP6.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 56.38
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)-3-ethyl-1-heptan-4-ylcinnolin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one (CID 58938654) is 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one is CCCC(CCC)n1nc(CC)c(=O)c2c(-c3ccc(C)cc3C)cccc21.
What is the InChIKey of 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one?
The InChIKey is MVLSYJBLFFZEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-6-10-19(11-7-2)27-23-13-9-12-21(20-15-14-17(4)16-18(20)5)24(23)25(28)22(8-3)26-27/h9,12-16,19H,6-8,10-11H2,1-5H3.
What are the key properties of 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one?
5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one has a molecular weight of 376.54 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenyl)-3-ethyl-1-heptan-4-ylcinnolin-4-one is sourced from PubChem (CID 58938654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).