2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide

C21H17ClN4O2 — CID 71705450

IUPAC2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H17ClN4O2/c22-14-5-7-16(8-6-14)26-12-19(17-3-1-2-4-18(17)21(26)28)20(27)24-10-9-15-11-23-13-25-15/h1-8,11-13H,9-10H2,(H,23,25)(H,24,27)
InChIKeyPHEFDAPQJGXZQL-UHFFFAOYSA-N
MW392.85 g/mol
LogP3.34
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide

2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide (PubChem CID 71705450) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide
PubChem CID71705450
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC Name2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide
SMILESO=C(NCCc1cnc[nH]1)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12
InChIInChI=1S/C21H17ClN4O2/c22-14-5-7-16(8-6-14)26-12-19(17-3-1-2-4-18(17)21(26)28)20(27)24-10-9-15-11-23-13-25-15/h1-8,11-13H,9-10H2,(H,23,25)(H,24,27)
InChIKeyPHEFDAPQJGXZQL-UHFFFAOYSA-N
XLogP3.34
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 46987858
8-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 91639778
2-(4-chlorophenyl)-N-(2,6-difluorophenyl)-1-oxoisoquinoline-4-carboxamide
CID 4139889
3-chloro-N-[2-(1H-imidazol-5-yl)ethyl]pyridine-4-carboxamide
CID 66483968
4-chloro-2-ethynyl-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 87493952
1-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42649268
5-chloro-N-[2-(1H-imidazol-5-yl)ethyl]-2-(propylamino)benzamide
CID 65236480
5-amino-2-fluoro-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65230532
2-(3-hydroxyprop-1-ynyl)-N-[2-(1H-imidazol-5-yl)ethyl]benzamide
CID 65231168
3-(1H-imidazol-5-yl)propyl N-[2-(4-chlorophenyl)ethyl]carbamate
CID 73346048
N-[(4-chlorophenyl)methyl]-2-(1H-imidazol-5-yl)acetamide
CID 110684075
N-[2-(1H-imidazol-5-yl)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 65231406

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide (CID 71705450) is 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide is O=C(NCCc1cnc[nH]1)c1cn(-c2ccc(Cl)cc2)c(=O)c2ccccc12.
What is the InChIKey of 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide?
The InChIKey is PHEFDAPQJGXZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-14-5-7-16(8-6-14)26-12-19(17-3-1-2-4-18(17)21(26)28)20(27)24-10-9-15-11-23-13-25-15/h1-8,11-13H,9-10H2,(H,23,25)(H,24,27).
What are the key properties of 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide?
2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide has a molecular weight of 392.85 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).