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

• ChemBase ID: 190046
• Molecular Formular: C20H23NO4
• Molecular Mass: 341.40092
• Monoisotopic Mass: 341.16270822
• SMILES: c12C(CC(c3ccccc3)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(c2ccccc2)O)C)cc2c1OCO2
• InChI: InChI=1S/C20H23NO4/c1-21-9-8-14-10-17-19(25-12-24-17)20(23-2)18(14)15(21)11-16(22)13-6-4-3-5-7-13/h3-7,10,15-16,22H,8-9,11-12H2,1-2H3
• InChIKey: VUJZEAKYGMRHEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245956
• PubChem CID: 3752818

CALCULATED PROPERTIES

• Acid pKa: 14.422132
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.51627916
• LogD (pH = 7.4): 2.2014184
• Log P: 2.6339583
• Molar Refractivity: 95.2511 cm^3
• Polarizability: 37.283573 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds