2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

C20H17ClN4O4 — CID 158951816

IUPAC2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOCCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccc(Cl)cc43)cc2[nH]1
InChIInChI=1S/C20H17ClN4O4/c1-28-6-7-29-20(27)25-19-23-15-5-2-11(8-16(15)24-19)18-14-9-12(21)3-4-13(14)17(26)10-22-18/h2-5,8-9H,6-7,10H2,1H3,(H2,23,24,25,27)
InChIKeyJLNGSZHARYETDH-UHFFFAOYSA-N
MW412.83 g/mol
LogP3.44
Rot. Bonds5

About 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate

2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 158951816) has the molecular formula C20H17ClN4O4 and a molecular weight of 412.83 g/mol. Its IUPAC name is 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID158951816
Molecular FormulaC20H17ClN4O4
Molecular Weight412.83 g/mol
Exact Mass412.09
IUPAC Name2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOCCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccc(Cl)cc43)cc2[nH]1
InChIInChI=1S/C20H17ClN4O4/c1-28-6-7-29-20(27)25-19-23-15-5-2-11(8-16(15)24-19)18-14-9-12(21)3-4-13(14)17(26)10-22-18/h2-5,8-9H,6-7,10H2,1H3,(H2,23,24,25,27)
InChIKeyJLNGSZHARYETDH-UHFFFAOYSA-N
XLogP3.44
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.83
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 158951816) is 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is COCCOC(=O)Nc1nc2ccc(C3=NCC(=O)c4ccc(Cl)cc43)cc2[nH]1.
What is the InChIKey of 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is JLNGSZHARYETDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4/c1-28-6-7-29-20(27)25-19-23-15-5-2-11(8-16(15)24-19)18-14-9-12(21)3-4-13(14)17(26)10-22-18/h2-5,8-9H,6-7,10H2,1H3,(H2,23,24,25,27).
What are the key properties of 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate?
2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 412.83 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 158951816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).