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

C20H18N4O3 — CID 158785034

IUPACethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(C)c(C3=NCC(=O)c4ccccc43)ccc2[nH]1
InChIInChI=1S/C20H18N4O3/c1-3-27-20(26)24-19-22-15-9-8-12(11(2)17(15)23-19)18-14-7-5-4-6-13(14)16(25)10-21-18/h4-9H,3,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyIROLBPVJSISIIG-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.47
Rot. Bonds3

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

ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 158785034) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID158785034
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Nameethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nc2c(C)c(C3=NCC(=O)c4ccccc43)ccc2[nH]1
InChIInChI=1S/C20H18N4O3/c1-3-27-20(26)24-19-22-15-9-8-12(11(2)17(15)23-19)18-14-7-5-4-6-13(14)16(25)10-21-18/h4-9H,3,10H2,1-2H3,(H2,22,23,24,26)
InChIKeyIROLBPVJSISIIG-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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 158785034) is ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is CCOC(=O)Nc1nc2c(C)c(C3=NCC(=O)c4ccccc43)ccc2[nH]1.
What is the InChIKey of ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is IROLBPVJSISIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-3-27-20(26)24-19-22-15-9-8-12(11(2)17(15)23-19)18-14-7-5-4-6-13(14)16(25)10-21-18/h4-9H,3,10H2,1-2H3,(H2,22,23,24,26).
What are the key properties of ethyl N-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
ethyl N-[4-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-[4-methyl-5-(4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 158785034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).