(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

C26H32N2O2 — CID 92734753

IUPAC(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1
InChIInChI=1S/C26H32N2O2/c1-18-8-12-20(13-9-18)17-28-24(29)23-7-5-4-6-21(23)16-26(28,3)25(30)27-22-14-10-19(2)11-15-22/h4-9,12-13,19,22H,10-11,14-17H2,1-3H3,(H,27,30)/t19?,22?,26-/m0/s1
InChIKeyORYXRJVZXAVYAU-ZWNWOPDOSA-N
MW404.55 g/mol
LogP4.65
Rot. Bonds4

About (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide

(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 92734753) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID92734753
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC Name(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1ccc(CN2C(=O)c3ccccc3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1
InChIInChI=1S/C26H32N2O2/c1-18-8-12-20(13-9-18)17-28-24(29)23-7-5-4-6-21(23)16-26(28,3)25(30)27-22-14-10-19(2)11-15-22/h4-9,12-13,19,22H,10-11,14-17H2,1-3H3,(H,27,30)/t19?,22?,26-/m0/s1
InChIKeyORYXRJVZXAVYAU-ZWNWOPDOSA-N
XLogP4.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668043
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089425
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
(3R)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071551
(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668065
(3R)-6-(furan-2-yl)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741127
2-[(3-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011565
N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885745

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide (CID 92734753) is (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is Cc1ccc(CN2C(=O)c3ccccc3C[C@@]2(C)C(=O)NC2CCC(C)CC2)cc1.
What is the InChIKey of (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is ORYXRJVZXAVYAU-ZWNWOPDOSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-18-8-12-20(13-9-18)17-28-24(29)23-7-5-4-6-21(23)16-26(28,3)25(30)27-22-14-10-19(2)11-15-22/h4-9,12-13,19,22H,10-11,14-17H2,1-3H3,(H,27,30)/t19?,22?,26-/m0/s1.
What are the key properties of (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 404.55 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92734753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).