[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

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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).