1-(4-chlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one hydrochloride

• ChemBase ID: 187827
• Molecular Formular: C20H21Cl2NO4
• Molecular Mass: 410.29104
• Monoisotopic Mass: 409.08476352
• SMILES: c12C(CC(=O)c3ccc(cc3)Cl)N(CCc2cc2c(c1OC)OCO2)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)Cl)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C20H20ClNO4.ClH/c1-22-8-7-13-9-17-19(26-11-25-17)20(24-2)18(13)15(22)10-16(23)12-3-5-14(21)6-4-12;/h3-6,9,15H,7-8,10-11H2,1-2H3;1H
• InChIKey: CHNKHVFRDHQCRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-chlorophenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanone hydrochloride

Database IDs

• PubChem SID: 164243737
• PubChem CID: 52993552

CALCULATED PROPERTIES

• Acid pKa: 15.347527
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2632716
• LogD (pH = 7.4): 3.4617703
• Log P: 3.5531402
• Molar Refractivity: 99.2165 cm^3
• Polarizability: 38.608753 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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