(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate

C20H28N2O5 — CID 129111398

IUPAC(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate
SMILESCCn1cc(OC(=O)NCCC(C)(C)C)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C20H28N2O5/c1-7-22-12-17(27-19(24)21-9-8-20(2,3)4)13-10-15(25-5)16(26-6)11-14(13)18(22)23/h10-12H,7-9H2,1-6H3,(H,21,24)
InChIKeyXHEKSBMSJSSSKR-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.56
Rot. Bonds6

About (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate

(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate (PubChem CID 129111398) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate.

Molecular Properties

Compound Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate
PubChem CID129111398
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate
SMILESCCn1cc(OC(=O)NCCC(C)(C)C)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C20H28N2O5/c1-7-22-12-17(27-19(24)21-9-8-20(2,3)4)13-10-15(25-5)16(26-6)11-14(13)18(22)23/h10-12H,7-9H2,1-6H3,(H,21,24)
InChIKeyXHEKSBMSJSSSKR-UHFFFAOYSA-N
XLogP3.56
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.56
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-(4-methylphenyl)carbamate
CID 129111240
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-methylpentan-2-yl)carbamate
CID 129111311
[2-ethyl-7-methoxy-1-oxo-6-(2-quinolin-2-ylethoxy)isoquinolin-4-yl] N-butylcarbamate
CID 129111351
2-ethyl-6,7-dimethoxy-1-oxo-N-pentylisoquinoline-4-carboxamide
CID 71565543
4-bromo-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 68853897
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(4-fluoro-2,3-dihydro-1H-inden-1-yl)carbamate
CID 129111434
N-(cyclopropylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566629
N-[2-(dimethylamino)ethyl]-2-ethyl-6,7-dimethoxy-N-methyl-1-oxoisoquinoline-4-carboxamide
CID 71566155
N-(cyclohexylmethyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 71566300
2-ethyl-N-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 22422707
N-(2,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 15992906

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate?
The IUPAC name of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate (CID 129111398) is (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate.
What is the SMILES notation for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate?
The canonical SMILES for (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate is CCn1cc(OC(=O)NCCC(C)(C)C)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate?
The InChIKey is XHEKSBMSJSSSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-7-22-12-17(27-19(24)21-9-8-20(2,3)4)13-10-15(25-5)16(26-6)11-14(13)18(22)23/h10-12H,7-9H2,1-6H3,(H,21,24).
What are the key properties of (2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate?
(2-ethyl-6,7-dimethoxy-1-oxoisoquinolin-4-yl) N-(3,3-dimethylbutyl)carbamate has a molecular weight of 376.45 g/mol, XLogP of 3.56, 6 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-(3,3-dimethylbutyl)carbamate is sourced from PubChem (CID 129111398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).