N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C27H31N3O2 — CID 156601398

IUPACN-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC1CCCC(NC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)C1C
InChIInChI=1S/C27H31N3O2/c1-16-9-8-14-22(17(16)2)29-26(31)24-19-11-4-5-12-20(19)27(32)30(3)25(24)21-15-28-23-13-7-6-10-18(21)23/h4-7,10-13,15-17,22,24-25,28H,8-9,14H2,1-3H3,(H,29,31)
InChIKeyUFXHIOKNCRVORY-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.02
Rot. Bonds3

About N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 156601398) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID156601398
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC NameN-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCC1CCCC(NC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)C1C
InChIInChI=1S/C27H31N3O2/c1-16-9-8-14-22(17(16)2)29-26(31)24-19-11-4-5-12-20(19)27(32)30(3)25(24)21-15-28-23-13-7-6-10-18(21)23/h4-7,10-13,15-17,22,24-25,28H,8-9,14H2,1-3H3,(H,29,31)
InChIKeyUFXHIOKNCRVORY-UHFFFAOYSA-N
XLogP5.02
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Related Compounds

N-cyclopentyl-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 5095801
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(1S)-1-(1H-indol-3-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 11898675
3-(1H-indol-3-yl)-2-methyl-N-(2-methylphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 15999642
(3S,4R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-N-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 92656289
N-(2-bromo-4-methylphenyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 71168950
N-(2,3-dimethylcyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549228
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 143579167
N-(2,3-dimethylcyclohexyl)-2,3-dimethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 6621553
3-(1H-indol-3-yl)-2-[2-(4-methylpiperidin-1-yl)ethyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 71168875
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carboxamide
CID 45490449
(13R,13aS)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carboxamide
CID 129419686
4-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-3-(1H-indol-3-yl)-2-methyl-3,4-dihydroisoquinolin-1-one
CID 143579153

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 156601398) is N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CC1CCCC(NC(=O)C2c3ccccc3C(=O)N(C)C2c2c[nH]c3ccccc23)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is UFXHIOKNCRVORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-16-9-8-14-22(17(16)2)29-26(31)24-19-11-4-5-12-20(19)27(32)30(3)25(24)21-15-28-23-13-7-6-10-18(21)23/h4-7,10-13,15-17,22,24-25,28H,8-9,14H2,1-3H3,(H,29,31).
What are the key properties of N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-3-(1H-indol-3-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 156601398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).