1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-methoxyphenyl)propan-2-ol hydrochloride

• ChemBase ID: 189376
• Molecular Formular: C22H28ClNO5
• Molecular Mass: 421.91442
• Monoisotopic Mass: 421.16560068
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(Cc1ccc(cc1)OC)O.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(Cc2ccc(cc2)OC)O)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C22H27NO5.ClH/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)18(23)12-16(24)10-14-4-6-17(25-2)7-5-14;/h4-7,11,16,18,24H,8-10,12-13H2,1-3H3;1H
• InChIKey: PEAACPUKEWIGAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-methoxyphenyl)propan-2-ol hydrochloride
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(4-methoxyphenyl)propan-2-ol hydrochloride

Database IDs

• PubChem SID: 164245286
• PubChem CID: 24747901

CALCULATED PROPERTIES

• Acid pKa: 15.109129
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.69146067
• LogD (pH = 7.4): 2.3610468
• Log P: 2.7649481
• Molar Refractivity: 106.4693 cm^3
• Polarizability: 41.574142 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds