ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

C20H18N4O3 — CID 159741080

IUPACethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2cc(C3=NCC(=O)c4ccccc43)c(C)cc2[nH]1
InChIInChI=1S/C20H18N4O3/c1-3-27-20(26)24-19-22-15-8-11(2)14(9-16(15)23-19)18-13-7-5-4-6-12(13)17(25)10-21-18/h4-9H,3,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyNCLQYOSNNHHUGO-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.47
Rot. Bonds3

About ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 159741080) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID159741080
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2cc(C3=NCC(=O)c4ccccc43)c(C)cc2[nH]1
InChIInChI=1S/C20H18N4O3/c1-3-27-20(26)24-19-22-15-8-11(2)14(9-16(15)23-19)18-13-7-5-4-6-12(13)17(25)10-21-18/h4-9H,3,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyNCLQYOSNNHHUGO-UHFFFAOYSA-N
XLogP3.47
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate 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

ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158785034
ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160533402
N-[6-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 157457215
ethyl N-[6-(1H-pyrrole-2-carbonyl)-1H-benzimidazol-2-yl]carbamate
CID 14740805
2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158951816
2-methylpropyl N-[6-(7-fluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 160807233
ethyl N-(6-chlorosulfonyl-1H-benzimidazol-2-yl)carbamate;hydrochloride
CID 88721459
2-(dimethylamino)ethyl N-[6-(6,7-difluoro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158660044
ethyl N-[6-[2-(4-methylphenyl)ethenyl]-1H-benzimidazol-2-yl]carbamate
CID 4109942
ethyl N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 90806960
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
CID 21366127

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 159741080) is ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2cc(C3=NCC(=O)c4ccccc43)c(C)cc2[nH]1.
What is the InChIKey of ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is NCLQYOSNNHHUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-27-20(26)24-19-22-15-8-11(2)14(9-16(15)23-19)18-13-7-5-4-6-12(13)17(25)10-21-18/h4-9H,3,10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 362.39 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 159741080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).