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

• ChemBase ID: 193132
• Molecular Formular: C28H36ClNO5
• Molecular Mass: 502.04214
• Monoisotopic Mass: 501.22820094
• SMILES: c12c(c3c(cc2CCN(C1C#CC(CCc1c(c(c(cc1C)OC)C)C)(O)C)C)OCO3)OC.Cl
• Canonical SMILES: COc1cc(C)c(c(c1C)C)CCC(C#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)(O)C.Cl
• InChI: InChI=1S/C28H35NO5.ClH/c1-17-14-23(31-6)19(3)18(2)21(17)8-11-28(4,30)12-9-22-25-20(10-13-29(22)5)15-24-26(27(25)32-7)34-16-33-24;/h14-15,22,30H,8,10-11,13,16H2,1-7H3;1H
• InChIKey: OIPFVWUYEZYYCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249042
• PubChem CID: 52993768

CALCULATED PROPERTIES

• Acid pKa: 13.472546
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.7138157
• LogD (pH = 7.4): 5.420923
• Log P: 5.444242
• Molar Refractivity: 134.5301 cm^3
• Polarizability: 51.290245 Å^3
• Polar Surface Area: 60.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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