N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide

C25H28N2O2 — CID 4571848

IUPACN-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC3CCCCCC3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C25H28N2O2/c1-17-13-14-20(15-18(17)2)27-16-23(21-11-7-8-12-22(21)25(27)29)24(28)26-19-9-5-3-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3,(H,26,28)
InChIKeyRESDQAQALMIJDH-UHFFFAOYSA-N
MW388.51 g/mol
LogP5.06
Rot. Bonds3

About N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide

N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide (PubChem CID 4571848) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
PubChem CID4571848
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC NameN-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
SMILESCc1ccc(-n2cc(C(=O)NC3CCCCCC3)c3ccccc3c2=O)cc1C
InChIInChI=1S/C25H28N2O2/c1-17-13-14-20(15-18(17)2)27-16-23(21-11-7-8-12-22(21)25(27)29)24(28)26-19-9-5-3-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3,(H,26,28)
InChIKeyRESDQAQALMIJDH-UHFFFAOYSA-N
XLogP5.06
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dimethylphenyl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 5001538
N-(5-chloro-2,4-dimethoxyphenyl)-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide
CID 3412574
N-cycloheptyl-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 5224935
N-cycloheptyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694501
2-(2,4-difluorophenyl)-N-(4-ethylcyclohexyl)-1-oxoisoquinoline-4-carboxamide
CID 20970512
N-cyclopentyl-1-methylindole-3-carboxamide
CID 9209194
N-cyclohexyl-4-hydroxynaphthalene-1-carboxamide
CID 699930
2-(1,3-benzodioxol-5-yl)-1-oxo-N-propan-2-ylisoquinoline-4-carboxamide
CID 71754157
N-cyclohexyl-2,5-dimethylbenzamide
CID 925443
N-cycloheptyl-1-(3,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 46858317
2-(4-chlorophenyl)-N-cyclohexyl-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 4142154
(2S)-N-cyclopentyl-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2631681

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide (CID 4571848) is N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide is Cc1ccc(-n2cc(C(=O)NC3CCCCCC3)c3ccccc3c2=O)cc1C.
What is the InChIKey of N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
The InChIKey is RESDQAQALMIJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-17-13-14-20(15-18(17)2)27-16-23(21-11-7-8-12-22(21)25(27)29)24(28)26-19-9-5-3-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3,(H,26,28).
What are the key properties of N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide?
N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(3,4-dimethylphenyl)-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 4571848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).