1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide

C16H19ClN2O — CID 43372252

IUPAC1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
SMILESCC(C)CC(C)NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H19ClN2O/c1-10(2)8-11(3)18-16(20)14-9-12-6-4-5-7-13(12)15(17)19-14/h4-7,9-11H,8H2,1-3H3,(H,18,20)
InChIKeyUVJJFXCFPHXDJJ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.05
Rot. Bonds4

About 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide

1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide (PubChem CID 43372252) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
PubChem CID43372252
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide
SMILESCC(C)CC(C)NC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C16H19ClN2O/c1-10(2)8-11(3)18-16(20)14-9-12-6-4-5-7-13(12)15(17)19-14/h4-7,9-11H,8H2,1-3H3,(H,18,20)
InChIKeyUVJJFXCFPHXDJJ-UHFFFAOYSA-N
XLogP4.05
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(4-methylpentan-2-yl)quinoline-2-carboxamide
CID 63375215
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
CID 10947695
1-chloro-N-(2-methylphenyl)isoquinoline-3-carboxamide
CID 43342754
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
1-chloro-N-(1-methylcyclobutyl)isoquinoline-3-carboxamide
CID 115766236
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
2-chloro-N-[(2R)-4-methylpentan-2-yl]benzamide
CID 7311900
1-chloro-N-(1-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 64551993

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide (CID 43372252) is 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide is CC(C)CC(C)NC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide?
The InChIKey is UVJJFXCFPHXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-10(2)8-11(3)18-16(20)14-9-12-6-4-5-7-13(12)15(17)19-14/h4-7,9-11H,8H2,1-3H3,(H,18,20).
What are the key properties of 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide?
1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide has a molecular weight of 290.79 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-(4-methylpentan-2-yl)isoquinoline-3-carboxamide is sourced from PubChem (CID 43372252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).