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

• ChemBase ID: 189691
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(Cc1ccccc1)O
• Canonical SMILES: COc1c2c(CCN(C2CC(Cc2ccccc2)O)C)cc2c1OCO2
• InChI: InChI=1S/C21H25NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,16-17,23H,8-10,12-13H2,1-2H3
• InChIKey: UTJRWEVIFBKDSV-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-phenylpropan-2-ol
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-phenylpropan-2-ol

Database IDs

• PubChem SID: 164245601
• PubChem CID: 3764790

CALCULATED PROPERTIES

• Acid pKa: 15.090408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8435962
• LogD (pH = 7.4): 2.5151997
• Log P: 2.9226196
• Molar Refractivity: 100.0061 cm^3
• Polarizability: 39.051804 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Eritro/treo (1:1) & Conf
• Classification: Rare Derivatives of Natural Compounds