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

C20H19ClN2O — CID 11500992

IUPACN-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2ccccc2c(-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)
InChIKeyXXSIYNJKCPZOFQ-UHFFFAOYSA-N
MW338.84 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 11500992) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 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 CID11500992
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC NameN-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide
SMILESCCC(C)NC(=O)c1cc2ccccc2c(-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)
InChIKeyXXSIYNJKCPZOFQ-UHFFFAOYSA-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 ≤ 500338.84
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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 11500992) 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)NC(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1.
What is the InChIKey of N-butan-2-yl-1-(2-chlorophenyl)isoquinoline-3-carboxamide?
The InChIKey is XXSIYNJKCPZOFQ-UHFFFAOYSA-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).
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 338.84 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 11500992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).