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

• ChemBase ID: 217272
• Molecular Formular: C17H22ClNO4
• Molecular Mass: 339.81388
• Monoisotopic Mass: 339.12373587
• SMILES: c12c(c3c(cc2CCN(C1C#CC(O)(C)C)C)OCO3)OC.Cl
• Canonical SMILES: COc1c2c(CCN(C2C#CC(O)(C)C)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C17H21NO4.ClH/c1-17(2,19)7-5-12-14-11(6-8-18(12)3)9-13-15(16(14)20-4)22-10-21-13;/h9,12,19H,6,8,10H2,1-4H3;1H
• InChIKey: FYQTUQPWXRVCMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273182
• PubChem CID: 44668021

CALCULATED PROPERTIES

• Acid pKa: 13.8057575
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2099981
• LogD (pH = 7.4): 1.9360987
• Log P: 1.960754
• Molar Refractivity: 83.7233 cm^3
• Polarizability: 32.13246 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds