[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate

C21H23NO6 — CID 101238944

IUPAC[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate
SMILESCOc1ccc(N2C(=O)c3cc(OC)c(OC)cc3CC2COC(C)=O)cc1
InChIInChI=1S/C21H23NO6/c1-13(23)28-12-16-9-14-10-19(26-3)20(27-4)11-18(14)21(24)22(16)15-5-7-17(25-2)8-6-15/h5-8,10-11,16H,9,12H2,1-4H3
InChIKeyOPQZPXYNFGCCJP-UHFFFAOYSA-N
MW385.42 g/mol
LogP2.85
Rot. Bonds6

About [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate

[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate (PubChem CID 101238944) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate.

Molecular Properties

Compound Name[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate
PubChem CID101238944
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate
SMILESCOc1ccc(N2C(=O)c3cc(OC)c(OC)cc3CC2COC(C)=O)cc1
InChIInChI=1S/C21H23NO6/c1-13(23)28-12-16-9-14-10-19(26-3)20(27-4)11-18(14)21(24)22(16)15-5-7-17(25-2)8-6-15/h5-8,10-11,16H,9,12H2,1-4H3
InChIKeyOPQZPXYNFGCCJP-UHFFFAOYSA-N
XLogP2.85
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-dimethoxy-2-(4-methoxybenzoyl)-2,3-dihydroinden-1-one
CID 45101491
ethyl 6-(acetyloxymethyl)-9,10-diethoxy-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate
CID 121301617
[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
CID 163015422
(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 10891443
diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate
CID 10024095
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
3-hydroxy-2-(4-methoxyphenyl)-3H-isoindol-1-one
CID 3688143
(5S,13aS)-5-hydroxy-2,3,10,11-tetramethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 11811109
methyl 6-methoxy-2-(4-methylphenyl)-3-oxo-1H-isoindole-1-carboxylate
CID 619977
[(1R,2S)-2-(4-methoxyphenyl)-4-methylidenecyclobutyl]methyl acetate
CID 155882877
[(3Z)-3-ethylidene-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl] acetate
CID 12050447
(2R)-3-acetyl-2-(2,5-dimethoxyphenyl)-4-hydroxy-1-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 1112595

Frequently Asked Questions

What is the IUPAC name of [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate?
The IUPAC name of [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate (CID 101238944) is [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate.
What is the SMILES notation for [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate?
The canonical SMILES for [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate is COc1ccc(N2C(=O)c3cc(OC)c(OC)cc3CC2COC(C)=O)cc1.
What is the InChIKey of [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate?
The InChIKey is OPQZPXYNFGCCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO6/c1-13(23)28-12-16-9-14-10-19(26-3)20(27-4)11-18(14)21(24)22(16)15-5-7-17(25-2)8-6-15/h5-8,10-11,16H,9,12H2,1-4H3.
What are the key properties of [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate?
[6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate has a molecular weight of 385.42 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinolin-3-yl]methyl acetate is sourced from PubChem (CID 101238944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).