N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

C25H27N3O3S — CID 57411559

IUPACN-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NS(=O)(=O)C2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H27N3O3S/c1-16-6-11-21(28-32(30,31)22-4-2-3-5-22)14-23(16)19-10-9-18-13-24(26-15-20(18)12-19)27-25(29)17-7-8-17/h6,9-15,17,22,28H,2-5,7-8H2,1H3,(H,26,27,29)
InChIKeyLWFKELHKBDIHQE-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.24
Rot. Bonds6

About N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide

N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (PubChem CID 57411559) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
PubChem CID57411559
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC NameN-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide
SMILESCc1ccc(NS(=O)(=O)C2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1
InChIInChI=1S/C25H27N3O3S/c1-16-6-11-21(28-32(30,31)22-4-2-3-5-22)14-23(16)19-10-9-18-13-24(26-15-20(18)12-19)27-25(29)17-7-8-17/h6,9-15,17,22,28H,2-5,7-8H2,1H3,(H,26,27,29)
InChIKeyLWFKELHKBDIHQE-UHFFFAOYSA-N
XLogP5.24
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide (CID 57411559) is N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is Cc1ccc(NS(=O)(=O)C2CCCC2)cc1-c1ccc2cc(NC(=O)C3CC3)ncc2c1.
What is the InChIKey of N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
The InChIKey is LWFKELHKBDIHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-16-6-11-21(28-32(30,31)22-4-2-3-5-22)14-23(16)19-10-9-18-13-24(26-15-20(18)12-19)27-25(29)17-7-8-17/h6,9-15,17,22,28H,2-5,7-8H2,1H3,(H,26,27,29).
What are the key properties of N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide?
N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide has a molecular weight of 449.58 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[5-(cyclopentylsulfonylamino)-2-methylphenyl]isoquinolin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 57411559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).