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

• ChemBase ID: 190301
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: c12c(c3c(cc1CCN(C2C#CCC(O)(C)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCC(O)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H23NO4/c1-18(2,20)8-5-6-13-15-12(7-9-19(13)3)10-14-16(17(15)21-4)23-11-22-14/h10,13,20H,7-9,11H2,1-4H3
• InChIKey: XVBSRPXJYPYXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246211
• PubChem CID: 4678525

CALCULATED PROPERTIES

• Acid pKa: 17.72421
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3657271
• LogD (pH = 7.4): 2.2144268
• Log P: 2.2494152
• Molar Refractivity: 88.4783 cm^3
• Polarizability: 33.97009 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