(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate

C19H26N2O5 — CID 129111241

IUPAC(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate
SMILESCCC(C)CNC(=O)Oc1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C19H26N2O5/c1-6-12(3)10-20-19(23)26-17-11-21(7-2)18(22)14-9-16(25-5)15(24-4)8-13(14)17/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,23)
InChIKeySGELZNWZBLMVQX-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.17
Rot. Bonds7

About (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate

(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate (PubChem CID 129111241) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate.

Molecular Properties

Compound Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate
PubChem CID129111241
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate
SMILESCCC(C)CNC(=O)Oc1cn(CC)c(=O)c2cc(OC)c(OC)cc12
InChIInChI=1S/C19H26N2O5/c1-6-12(3)10-20-19(23)26-17-11-21(7-2)18(22)14-9-16(25-5)15(24-4)8-13(14)17/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,23)
InChIKeySGELZNWZBLMVQX-UHFFFAOYSA-N
XLogP3.17
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate?
The IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate (CID 129111241) is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate.
What is the SMILES notation for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate?
The canonical SMILES for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate is CCC(C)CNC(=O)Oc1cn(CC)c(=O)c2cc(OC)c(OC)cc12.
What is the InChIKey of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate?
The InChIKey is SGELZNWZBLMVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-6-12(3)10-20-19(23)26-17-11-21(7-2)18(22)14-9-16(25-5)15(24-4)8-13(14)17/h8-9,11-12H,6-7,10H2,1-5H3,(H,20,23).
What are the key properties of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate?
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate has a molecular weight of 362.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate is sourced from PubChem (CID 129111241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).