N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide

C25H19ClN4O2 — CID 123248712

IUPACN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
SMILESCC(NC(=O)c1cccc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClN4O2/c1-15(29-24(31)18-10-6-12-20-23(18)28-14-27-20)21-13-16-7-5-11-19(26)22(16)25(32)30(21)17-8-3-2-4-9-17/h2-15H,1H3,(H,27,28)(H,29,31)
InChIKeyOLEQPOXKRDYPIJ-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.01
Rot. Bonds4

About N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide

N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 123248712) has the molecular formula C25H19ClN4O2 and a molecular weight of 442.91 g/mol. Its IUPAC name is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID123248712
Molecular FormulaC25H19ClN4O2
Molecular Weight442.91 g/mol
Exact Mass442.12
IUPAC NameN-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide
SMILESCC(NC(=O)c1cccc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C25H19ClN4O2/c1-15(29-24(31)18-10-6-12-20-23(18)28-14-27-20)21-13-16-7-5-11-19(26)22(16)25(32)30(21)17-8-3-2-4-9-17/h2-15H,1H3,(H,27,28)(H,29,31)
InChIKeyOLEQPOXKRDYPIJ-UHFFFAOYSA-N
XLogP5.01
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)ethyl]-2-phenylisoquinolin-1-one
CID 70351055
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]cinnoline-4-carboxamide
CID 123957277
8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
4-amino-N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,2,5-thiadiazole-3-carboxamide
CID 123385796
2-acetamido-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1,3-thiazole-5-carboxamide
CID 86698490
3-amino-5-bromo-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1-methylpyrazole-4-carboxamide
CID 137464819
[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]carbamic acid
CID 137463939
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 168899927
8-chloro-3-[(1S)-1-[(2-methyl-3,7-dihydro-2H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 160648525
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128
8-chloro-3-[(1S)-1-[(9-methylpurin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 70351065

Frequently Asked Questions

What is the IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide (CID 123248712) is N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide is CC(NC(=O)c1cccc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is OLEQPOXKRDYPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN4O2/c1-15(29-24(31)18-10-6-12-20-23(18)28-14-27-20)21-13-16-7-5-11-19(26)22(16)25(32)30(21)17-8-3-2-4-9-17/h2-15H,1H3,(H,27,28)(H,29,31).
What are the key properties of N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide?
N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 442.91 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 123248712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).