2-methoxy-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

• ChemBase ID: 222702
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C20H22N2O5/c1-22-9-8-12-14(10-22)17(25-3)19-18(26-11-27-19)16(12)21-20(23)13-6-4-5-7-15(13)24-2/h4-7H,8-11H2,1-3H3,(H,21,23)
• InChIKey: SVYONYXNMCICAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}benzamide

Database IDs

• PubChem SID: 164278612
• PubChem CID: 39378403

CALCULATED PROPERTIES

• Acid pKa: 10.075134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.12281
• LogD (pH = 7.4): 2.2729774
• Log P: 2.354307
• Molar Refractivity: 102.1371 cm^3
• Polarizability: 38.543766 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds