ethyl 2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzoate hydrochloride

• ChemBase ID: 189929
• Molecular Formular: C24H26ClNO6
• Molecular Mass: 459.91934
• Monoisotopic Mass: 459.14486524
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(C(=O)OCC)cccc1)C)OCO3)OC.Cl
• Canonical SMILES: CCOC(=O)c1ccccc1OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1.Cl
• InChI: InChI=1S/C24H25NO6.ClH/c1-4-28-24(26)17-8-5-6-10-19(17)29-13-7-9-18-21-16(11-12-25(18)2)14-20-22(23(21)27-3)31-15-30-20;/h5-6,8,10,14,18H,4,11-13,15H2,1-3H3;1H
• InChIKey: WDESHDMQHGNPQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzoate hydrochloride
• IUPAC Traditional name: ethyl 2-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]benzoate hydrochloride

Database IDs

• PubChem SID: 164245839
• PubChem CID: 52993669

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1711326
• LogD (pH = 7.4): 3.9308574
• Log P: 3.9580388
• Molar Refractivity: 115.7001 cm^3
• Polarizability: 44.370518 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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