3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one

C19H17NO5 — CID 53494968

IUPAC3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
SMILESCOCOCc1cc2c(cc1-c1cc3ccccc3c(=O)[nH]1)OCO2
InChIInChI=1S/C19H17NO5/c1-22-10-23-9-13-7-17-18(25-11-24-17)8-15(13)16-6-12-4-2-3-5-14(12)19(21)20-16/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyXOVPLLQUJXUFER-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.04
Rot. Bonds5

About 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one

3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one (PubChem CID 53494968) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
PubChem CID53494968
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one
SMILESCOCOCc1cc2c(cc1-c1cc3ccccc3c(=O)[nH]1)OCO2
InChIInChI=1S/C19H17NO5/c1-22-10-23-9-13-7-17-18(25-11-24-17)8-15(13)16-6-12-4-2-3-5-14(12)19(21)20-16/h2-8H,9-11H2,1H3,(H,20,21)
InChIKeyXOVPLLQUJXUFER-UHFFFAOYSA-N
XLogP3.04
TPSA69.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one (CID 53494968) is 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one is COCOCc1cc2c(cc1-c1cc3ccccc3c(=O)[nH]1)OCO2.
What is the InChIKey of 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
The InChIKey is XOVPLLQUJXUFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO5/c1-22-10-23-9-13-7-17-18(25-11-24-17)8-15(13)16-6-12-4-2-3-5-14(12)19(21)20-16/h2-8H,9-11H2,1H3,(H,20,21).
What are the key properties of 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one?
3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one has a molecular weight of 339.35 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-2H-isoquinolin-1-one is sourced from PubChem (CID 53494968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).