6-(2,6-dimethoxybenzoyl)-5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 214250
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N1(C(=O)c2c(OC)cccc2OC)C(=C)c2c(cc3c(c2)OCO3)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCc2c(C1=C)cc1c(c2)OCO1)OC
• InChI: InChI=1S/C20H19NO5/c1-12-14-10-18-17(25-11-26-18)9-13(14)7-8-21(12)20(22)19-15(23-2)5-4-6-16(19)24-3/h4-6,9-10H,1,7-8,11H2,2-3H3
• InChIKey: LYQWNJOMIMQMDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,6-dimethoxybenzoyl)-5-methylidene-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: 6-(2,6-dimethoxybenzoyl)-5-methylidene-2H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 164270160
• PubChem CID: 4869724

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5636966
• LogD (pH = 7.4): 2.5636966
• Log P: 2.5636966
• Molar Refractivity: 96.308 cm^3
• Polarizability: 36.736084 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds