N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

C21H19ClN2O3 — CID 60576172

IUPACN-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)c(Cl)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19ClN2O3/c22-17-12-14(9-10-19(17)27-15-6-2-3-7-15)23-21(26)18-11-13-5-1-4-8-16(13)20(25)24-18/h1,4-5,8-12,15H,2-3,6-7H2,(H,23,26)(H,24,25)
InChIKeyOPKNSNDWJLHTSO-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.76
Rot. Bonds4

About N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide

N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide (PubChem CID 60576172) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
PubChem CID60576172
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC NameN-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
SMILESO=C(Nc1ccc(OC2CCCC2)c(Cl)c1)c1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C21H19ClN2O3/c22-17-12-14(9-10-19(17)27-15-6-2-3-7-15)23-21(26)18-11-13-5-1-4-8-16(13)20(25)24-18/h1,4-5,8-12,15H,2-3,6-7H2,(H,23,26)(H,24,25)
InChIKeyOPKNSNDWJLHTSO-UHFFFAOYSA-N
XLogP4.76
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-difluorophenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 78802764
N-[4-fluoro-2-(oxan-4-yloxy)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 167872778
N-(4-tert-butylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 40671457
2-(aminomethyl)-N-(3-chloro-4-cyclopentyloxyphenyl)-1,3-thiazole-4-carboxamide
CID 119748052
2-chloro-N-(3-chloro-4-cyclopentyloxyphenyl)pyridine-4-carboxamide
CID 60574786
N-(3-chloro-4-cyclopentyloxyphenyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 60574757
N-[2-(cycloheptylamino)ethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 119619169
N-(3-chloro-4-cyclopentyloxyphenyl)-6-oxopiperidine-3-carboxamide
CID 51092092
(2R)-2-amino-N-(3-chloro-4-cyclopentyloxyphenyl)propanamide;hydrochloride
CID 119302889
N-(4-morpholin-4-ylphenyl)-1-oxo-2H-isoquinoline-3-carboxamide
CID 58543334
3-(3-chloro-4-cyclopentyloxyphenyl)-1-(2-hydroxyethyl)-1-methylurea
CID 111431508
7-chloro-N-(3-chloro-4-methoxyphenyl)-1H-indole-2-carboxamide
CID 108791613

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide (CID 60576172) is N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide is O=C(Nc1ccc(OC2CCCC2)c(Cl)c1)c1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
The InChIKey is OPKNSNDWJLHTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c22-17-12-14(9-10-19(17)27-15-6-2-3-7-15)23-21(26)18-11-13-5-1-4-8-16(13)20(25)24-18/h1,4-5,8-12,15H,2-3,6-7H2,(H,23,26)(H,24,25).
What are the key properties of N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide?
N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyclopentyloxyphenyl)-1-oxo-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 60576172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).