2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid

C19H15ClN2O3 — CID 118326288

IUPAC2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccc(C(=O)c2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C19H15ClN2O3/c20-17-10-12(6-9-22-19(24)25)4-5-16(17)18(23)15-3-1-2-13-11-21-8-7-14(13)15/h1-5,7-8,10-11,22H,6,9H2,(H,24,25)
InChIKeyIEPCNGWSBBLJSL-UHFFFAOYSA-N
MW354.79 g/mol
LogP3.93
Rot. Bonds5

About 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid

2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid (PubChem CID 118326288) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
PubChem CID118326288
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccc(C(=O)c2cccc3cnccc23)c(Cl)c1
InChIInChI=1S/C19H15ClN2O3/c20-17-10-12(6-9-22-19(24)25)4-5-16(17)18(23)15-3-1-2-13-11-21-8-7-14(13)15/h1-5,7-8,10-11,22H,6,9H2,(H,24,25)
InChIKeyIEPCNGWSBBLJSL-UHFFFAOYSA-N
XLogP3.93
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid
CID 118326171
2-(3,4-dichlorophenyl)ethanamine;1-[2-(3,4-dichlorophenyl)ethyl]-3-isoquinolin-5-ylurea
CID 159630910
(5-chloro-2-fluorophenyl)-isoquinolin-5-ylmethanone
CID 114885039
(4-amino-3,5-dichlorophenyl)-isoquinolin-5-ylmethanone
CID 116609974
(2,4-dibromophenyl)-isoquinolin-5-ylmethanone
CID 107944438
(4,5-dimethylthiophen-2-yl)-isoquinolin-5-ylmethanone
CID 114970959
(2-bromo-3-methylphenyl)-isoquinolin-5-ylmethanone
CID 107984477
(2-fluoro-5-methylphenyl)-isoquinolin-5-ylmethanone
CID 114970988
isoquinolin-5-yl-(2-methoxy-5-methylphenyl)methanone
CID 114970995
(5-bromo-2-chlorophenyl)-isoquinolin-8-ylmethanone
CID 103133962
isoquinolin-5-yl-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031561
2-(3,5-dimethylphenyl)-1-isoquinolin-5-ylethanone
CID 62813173

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
The IUPAC name of 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid (CID 118326288) is 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid is O=C(O)NCCc1ccc(C(=O)c2cccc3cnccc23)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
The InChIKey is IEPCNGWSBBLJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c20-17-10-12(6-9-22-19(24)25)4-5-16(17)18(23)15-3-1-2-13-11-21-8-7-14(13)15/h1-5,7-8,10-11,22H,6,9H2,(H,24,25).
What are the key properties of 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid?
2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid has a molecular weight of 354.79 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(isoquinoline-5-carbonyl)phenyl]ethylcarbamic acid is sourced from PubChem (CID 118326288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).