1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide

C15H17ClN2O2 — CID 106766226

IUPAC1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide
SMILESCOCCC(C)NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H17ClN2O2/c1-10(7-8-20-2)18-15(19)13-9-17-14(16)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyPIYNREKAZKSDIV-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.04
Rot. Bonds5

About 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide

1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide (PubChem CID 106766226) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide
PubChem CID106766226
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide
SMILESCOCCC(C)NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H17ClN2O2/c1-10(7-8-20-2)18-15(19)13-9-17-14(16)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,18,19)
InChIKeyPIYNREKAZKSDIV-UHFFFAOYSA-N
XLogP3.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766102
1-chloro-N-(1-hydroxypentan-3-yl)isoquinoline-4-carboxamide
CID 106766389
2-chloro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 62722481
2-chloro-5-fluoro-N-(4-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103892342
N-[(2S)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907038
N-[(2R)-4-methoxybutan-2-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 124907040
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-(1-chloroisoquinolin-4-yl)ethanone
CID 53402377
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
1-chloro-N-methyl-N-pentan-2-ylisoquinoline-4-carboxamide
CID 106765971
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide?
The IUPAC name of 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide (CID 106766226) is 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide.
What is the SMILES notation for 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide?
The canonical SMILES for 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide is COCCC(C)NC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide?
The InChIKey is PIYNREKAZKSDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-10(7-8-20-2)18-15(19)13-9-17-14(16)12-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,18,19).
What are the key properties of 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide?
1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide has a molecular weight of 292.77 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4-methoxybutan-2-yl)isoquinoline-4-carboxamide is sourced from PubChem (CID 106766226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).