(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

C24H28N2O2 — CID 95089593

IUPAC(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccccc2)Cc2ccccc2C(=O)N1C1CCCCC1
InChIInChI=1S/C24H28N2O2/c1-24(23(28)25-17-18-10-4-2-5-11-18)16-19-12-8-9-15-21(19)22(27)26(24)20-13-6-3-7-14-20/h2,4-5,8-12,15,20H,3,6-7,13-14,16-17H2,1H3,(H,25,28)/t24-/m0/s1
InChIKeyMJVFFTSTWVSOJJ-DEOSSOPVSA-N
MW376.50 g/mol
LogP4.09
Rot. Bonds4

About (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide

(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 95089593) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID95089593
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@@]1(C(=O)NCc2ccccc2)Cc2ccccc2C(=O)N1C1CCCCC1
InChIInChI=1S/C24H28N2O2/c1-24(23(28)25-17-18-10-4-2-5-11-18)16-19-12-8-9-15-21(19)22(27)26(24)20-13-6-3-7-14-20/h2,4-5,8-12,15,20H,3,6-7,13-14,16-17H2,1H3,(H,25,28)/t24-/m0/s1
InChIKeyMJVFFTSTWVSOJJ-DEOSSOPVSA-N
XLogP4.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

2-cyclopentyl-N-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120795
(3R)-N-cyclohexyl-2-cyclopentyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668090
N-cyclohexyl-2-cyclopentyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 46260775
(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92667984
2-cyclohexyl-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885760
(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590
N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 95089593) is (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is C[C@@]1(C(=O)NCc2ccccc2)Cc2ccccc2C(=O)N1C1CCCCC1.
What is the InChIKey of (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is MJVFFTSTWVSOJJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H28N2O2/c1-24(23(28)25-17-18-10-4-2-5-11-18)16-19-12-8-9-15-21(19)22(27)26(24)20-13-6-3-7-14-20/h2,4-5,8-12,15,20H,3,6-7,13-14,16-17H2,1H3,(H,25,28)/t24-/m0/s1.
What are the key properties of (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-2-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).