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

• ChemBase ID: 222527
• Molecular Formular: C21H24N2O6
• Molecular Mass: 400.42506
• Monoisotopic Mass: 400.1634365
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)Nc1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H24N2O6/c1-23-8-7-13-14(10-23)18(27-4)20-19(28-11-29-20)17(13)22-21(24)12-5-6-15(25-2)16(9-12)26-3/h5-6,9H,7-8,10-11H2,1-4H3,(H,22,24)
• InChIKey: JVOLUSWWARUMHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278437
• PubChem CID: 39378189

CALCULATED PROPERTIES

• Acid pKa: 10.542004
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.9648118
• LogD (pH = 7.4): 2.1159573
• Log P: 2.1966355
• Molar Refractivity: 108.6003 cm^3
• Polarizability: 41.08024 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds