N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide

C20H19ClN2O — CID 10947695

IUPACN-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
SMILESCCC(C)N[11C](=O)c1c[11c]2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H19ClN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24)/i14-1,20-1
InChIKeyXXSIYNJKCPZOFQ-ALFSDHBKSA-N
MW336.84 g/mol
LogP5.08
Rot. Bonds4

About N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide

N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide (PubChem CID 10947695) has the molecular formula C20H19ClN2O and a molecular weight of 336.84 g/mol. Its IUPAC name is N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
PubChem CID10947695
Molecular FormulaC20H19ClN2O
Molecular Weight336.84 g/mol
Exact Mass336.14
IUPAC NameN-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
SMILESCCC(C)N[11C](=O)c1c[11c]2ccccc2c(-c2ccccc2Cl)n1
InChIInChI=1S/C20H19ClN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24)/i14-1,20-1
InChIKeyXXSIYNJKCPZOFQ-ALFSDHBKSA-N
XLogP5.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-N-propan-2-ylisoquinoline-3-carboxamide
CID 10925336
N-butan-2-yl-1-(2-fluorophenyl)isoquinoline-3-carboxamide
CID 15740682
1-(2-chlorophenyl)-N-(2-methylpropyl)isoquinoline-3-carboxamide
CID 141187748
1-(2-chlorophenyl)-N-(3-methylbutyl)isoquinoline-3-carboxamide
CID 59672249
1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]isoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2R)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)-N-[(2S)-butan-2-yl]-N-methylisoquinoline-3-carboxamide;1-(5-bromo-2-chlorophenyl)isoquinoline-3-carboxylic acid;(2R)-butan-2-amine;(2S)-butan-2-amine;bis(N-[(2R)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide);bis(N-[(2S)-butan-2-yl]-1-(2-chloro-5-methylphenyl)-N-methylisoquinoline-3-carboxamide)
CID 157370071
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
CID 43372252
4-[2-[butan-2-yl-[1-(2-chlorophenyl)isoquinoline-3-carbonyl]amino]ethylamino]-4-oxobutanoic acid
CID 10504954
N-butan-2-yl-4-(ethylamino)quinoline-2-carboxamide
CID 63377555
N-butan-2-yl-2-tert-butyl-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 46079790
N-[(2S)-butan-2-yl]-5-(2-chlorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 93009055
N-butan-2-yl-6-(2-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxamide
CID 45217078
N-butan-2-yl-3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazole-5-carboxamide
CID 42759382

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide?
The IUPAC name of N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide (CID 10947695) is N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide.
What is the SMILES notation for N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide?
The canonical SMILES for N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide is CCC(C)N[11C](=O)c1c[11c]2ccccc2c(-c2ccccc2Cl)n1.
What is the InChIKey of N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide?
The InChIKey is XXSIYNJKCPZOFQ-ALFSDHBKSA-N. The full InChI is InChI=1S/C20H19ClN2O/c1-3-13(2)22-20(24)18-12-14-8-4-5-9-15(14)19(23-18)16-10-6-7-11-17(16)21/h4-13H,3H2,1-2H3,(H,22,24)/i14-1,20-1.
What are the key properties of N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide?
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide has a molecular weight of 336.84 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide is sourced from PubChem (CID 10947695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).