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

C21H22N2O5 — CID 129111240

IUPAC(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate
SMILESCCn1cc(OC(=O)Nc2ccc(C)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H22N2O5/c1-5-23-12-19(28-21(25)22-14-8-6-13(2)7-9-14)15-10-17(26-3)18(27-4)11-16(15)20(23)24/h6-12H,5H2,1-4H3,(H,22,25)
InChIKeyFNGUCEAUJSTULB-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.96
Rot. Bonds5

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

(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate (PubChem CID 129111240) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate
PubChem CID129111240
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate
SMILESCCn1cc(OC(=O)Nc2ccc(C)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H22N2O5/c1-5-23-12-19(28-21(25)22-14-8-6-13(2)7-9-14)15-10-17(26-3)18(27-4)11-16(15)20(23)24/h6-12H,5H2,1-4H3,(H,22,25)
InChIKeyFNGUCEAUJSTULB-UHFFFAOYSA-N
XLogP3.96
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(2-methylbutyl)carbamate
CID 129111241
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate
CID 129111398
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylpentan-2-yl)carbamate
CID 129111311
N-(3-acetamidophenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 3237553
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 68853897
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906
2-[(2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carbonyl)amino]benzoic acid
CID 129111234
[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate
CID 129111351
butane;methyl N-(4-methylphenyl)carbamate
CID 155739087
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate?
The IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate (CID 129111240) is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate.
What is the SMILES notation for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate?
The canonical SMILES for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate is CCn1cc(OC(=O)Nc2ccc(C)cc2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate?
The InChIKey is FNGUCEAUJSTULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-5-23-12-19(28-21(25)22-14-8-6-13(2)7-9-14)15-10-17(26-3)18(27-4)11-16(15)20(23)24/h6-12H,5H2,1-4H3,(H,22,25).
What are the key properties of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate?
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylphenyl)carbamate has a molecular weight of 382.42 g/mol, XLogP of 3.96, 5 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-(4-methylphenyl)carbamate is sourced from PubChem (CID 129111240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).