3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one

C19H19NO5 — CID 66546447

IUPAC3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc3ccc(OC)c(OC)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H19NO5/c1-22-14-7-5-11(10-16(14)24-3)13-9-12-6-8-15(23-2)18(25-4)17(12)19(21)20-13/h5-10H,1-4H3,(H,20,21)
InChIKeyIPKXFZPVFIUFJO-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.23
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one

3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one (PubChem CID 66546447) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one
PubChem CID66546447
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cc3ccc(OC)c(OC)c3c(=O)[nH]2)cc1OC
InChIInChI=1S/C19H19NO5/c1-22-14-7-5-11(10-16(14)24-3)13-9-12-6-8-15(23-2)18(25-4)17(12)19(21)20-13/h5-10H,1-4H3,(H,20,21)
InChIKeyIPKXFZPVFIUFJO-UHFFFAOYSA-N
XLogP3.23
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one (CID 66546447) is 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one is COc1ccc(-c2cc3ccc(OC)c(OC)c3c(=O)[nH]2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one?
The InChIKey is IPKXFZPVFIUFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-22-14-7-5-11(10-16(14)24-3)13-9-12-6-8-15(23-2)18(25-4)17(12)19(21)20-13/h5-10H,1-4H3,(H,20,21).
What are the key properties of 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one?
3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one has a molecular weight of 341.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7,8-dimethoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 66546447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).