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

C26H31ClN2O2 — CID 92668043

IUPAC(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C26H31ClN2O2/c1-26(25(31)28-21-13-5-3-2-4-6-14-21)17-19-11-7-9-15-22(19)24(30)29(26)18-20-12-8-10-16-23(20)27/h7-12,15-16,21H,2-6,13-14,17-18H2,1H3,(H,28,31)/t26-/m0/s1
InChIKeyJGTQPNHMBFKXTK-SANMLTNESA-N
MW439.00 g/mol
LogP5.53
Rot. Bonds4

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

(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 92668043) has the molecular formula C26H31ClN2O2 and a molecular weight of 439.00 g/mol. Its IUPAC name is (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID92668043
Molecular FormulaC26H31ClN2O2
Molecular Weight439.00 g/mol
Exact Mass438.21
IUPAC Name(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
SMILESC[C@@]1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C26H31ClN2O2/c1-26(25(31)28-21-13-5-3-2-4-6-14-21)17-19-11-7-9-15-22(19)24(30)29(26)18-20-12-8-10-16-23(20)27/h7-12,15-16,21H,2-6,13-14,17-18H2,1H3,(H,28,31)/t26-/m0/s1
InChIKeyJGTQPNHMBFKXTK-SANMLTNESA-N
XLogP5.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.00
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
N-cyclooctyl-3-methyl-1-oxo-2-propyl-4H-isoquinoline-3-carboxamide
CID 20885771
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
(3S)-2-[2-(azepan-1-yl)ethyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92668065
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762
(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734753
(3R)-N,2-di(cycloheptyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92667984
(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
2-cyclohexyl-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885760
(6S)-5-[(2-chlorophenyl)methyl]-N-cycloheptyl-2-cyclopropyl-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92738805
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740737

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide (CID 92668043) is (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is C[C@@]1(C(=O)NC2CCCCCCC2)Cc2ccccc2C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is JGTQPNHMBFKXTK-SANMLTNESA-N. The full InChI is InChI=1S/C26H31ClN2O2/c1-26(25(31)28-21-13-5-3-2-4-6-14-21)17-19-11-7-9-15-22(19)24(30)29(26)18-20-12-8-10-16-23(20)27/h7-12,15-16,21H,2-6,13-14,17-18H2,1H3,(H,28,31)/t26-/m0/s1.
What are the key properties of (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide?
(3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 439.00 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2-chlorophenyl)methyl]-N-cyclooctyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 92668043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).