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

C24H30N2O — CID 58938606

IUPAC5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one
SMILESCCCCC(CC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C24H30N2O/c1-6-8-10-19(7-2)26-22-12-9-11-21(23(22)24(27)18(5)25-26)20-14-13-16(3)15-17(20)4/h9,11-15,19H,6-8,10H2,1-5H3
InChIKeyDITQDTPZBWRGOH-UHFFFAOYSA-N
MW362.52 g/mol
LogP6.13
Rot. Bonds6

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

5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one (PubChem CID 58938606) has the molecular formula C24H30N2O and a molecular weight of 362.52 g/mol. Its IUPAC name is 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one.

Molecular Properties

Compound Name5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one
PubChem CID58938606
Molecular FormulaC24H30N2O
Molecular Weight362.52 g/mol
Exact Mass362.24
IUPAC Name5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one
SMILESCCCCC(CC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21
InChIInChI=1S/C24H30N2O/c1-6-8-10-19(7-2)26-22-12-9-11-21(23(22)24(27)18(5)25-26)20-14-13-16(3)15-17(20)4/h9,11-15,19H,6-8,10H2,1-5H3
InChIKeyDITQDTPZBWRGOH-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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Related Compounds

4-[[4-(Diethylamino)-2-methylphenyl]imino]-1(4H)-naphthalenone
CID 75390
5,7-Dimethyl-2-phenylquinolin-4-ol
CID 380403
3-{[Benzyl(ethyl)amino]methyl}-2,7,8-trimethyl-4-quinolinol
CID 702749
10-[4-(Diethylamino)butyl]-1,3-dimethylacridin-9-one
CID 76322890
1-[[3-(Trifluoromethyl)phenyl]methyl]cinnolin-4-one
CID 8834315
5-Ethyl-1-methyl-2-phenyl-2,3-dihydroquinolin-4-one
CID 44325560
1,3-Dimethyl-10-(4-piperidin-1-ylbutyl)acridin-9-one
CID 46927914
1,3-Dimethyl-10-(4-pyrrolidin-1-ylbutyl)acridin-9-one
CID 46927915
10-[3-(Diethylamino)propyl]-1,3-dimethylacridin-9-one
CID 76312021
1-(1-ethyl-3-methyl-6,7-dihydro-1H-indeno[6,7,1-def]cinnolin-9-yl)-2,2,2-trifluoroethanone
CID 126843823
1-(1-Benzyl-3-methyl-6,7-dihydro-1H-indeno-[6,7,1-def]cinnolin-9-yl)-2,2,2-trifluoroethanone
CID 126843825
2,2,2-Trifluoro-1-(1,3-dimethyl-6,7-dihydro-1H-indeno[6,7,1-def]cinnolin-9-yl)ethanone
CID 137797331

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one?
The IUPAC name of 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one (CID 58938606) is 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one.
What is the SMILES notation for 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one?
The canonical SMILES for 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one is CCCCC(CC)n1nc(C)c(=O)c2c(-c3ccc(C)cc3C)cccc21.
What is the InChIKey of 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one?
The InChIKey is DITQDTPZBWRGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O/c1-6-8-10-19(7-2)26-22-12-9-11-21(23(22)24(27)18(5)25-26)20-14-13-16(3)15-17(20)4/h9,11-15,19H,6-8,10H2,1-5H3.
What are the key properties of 5-(2,4-dimethylphenyl)-1-heptan-3-yl-3-methylcinnolin-4-one?
5-(2,4-dimethylphenyl)-1-heptan-3-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-3-yl-3-methylcinnolin-4-one is sourced from PubChem (CID 58938606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).