3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one

C20H17NO5 — CID 14667358

IUPAC3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one
SMILESC=Cc1cc2c(cc1-c1cc3ccc(OC)c(OC)c3c(=O)[nH]1)OCO2
InChIInChI=1S/C20H17NO5/c1-4-11-8-16-17(26-10-25-16)9-13(11)14-7-12-5-6-15(23-2)19(24-3)18(12)20(22)21-14/h4-9H,1,10H2,2-3H3,(H,21,22)
InChIKeyNVGZNTRLYBYJRF-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.58
Rot. Bonds4

About 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one

3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one (PubChem CID 14667358) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one
PubChem CID14667358
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Name3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one
SMILESC=Cc1cc2c(cc1-c1cc3ccc(OC)c(OC)c3c(=O)[nH]1)OCO2
InChIInChI=1S/C20H17NO5/c1-4-11-8-16-17(26-10-25-16)9-13(11)14-7-12-5-6-15(23-2)19(24-3)18(12)20(22)21-14/h4-9H,1,10H2,2-3H3,(H,21,22)
InChIKeyNVGZNTRLYBYJRF-UHFFFAOYSA-N
XLogP3.58
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one?
The IUPAC name of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one (CID 14667358) is 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one?
The canonical SMILES for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one is C=Cc1cc2c(cc1-c1cc3ccc(OC)c(OC)c3c(=O)[nH]1)OCO2.
What is the InChIKey of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one?
The InChIKey is NVGZNTRLYBYJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO5/c1-4-11-8-16-17(26-10-25-16)9-13(11)14-7-12-5-6-15(23-2)19(24-3)18(12)20(22)21-14/h4-9H,1,10H2,2-3H3,(H,21,22).
What are the key properties of 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one?
3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one has a molecular weight of 351.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethenyl-1,3-benzodioxol-5-yl)-7,8-dimethoxy-2H-isoquinolin-1-one is sourced from PubChem (CID 14667358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).