5-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]prop-1-yn-1-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

• ChemBase ID: 194028
• Molecular Formular: C25H29Cl2NO4
• Molecular Mass: 478.40806
• Monoisotopic Mass: 477.14736377
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc(c(c1)C)Cl)C(C)C)C)OCO3)OC.Cl
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2cc(C)c(cc2C(C)C)Cl)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C25H28ClNO4.ClH/c1-15(2)18-13-19(26)16(3)11-21(18)29-10-6-7-20-23-17(8-9-27(20)4)12-22-24(25(23)28-5)31-14-30-22;/h11-13,15,20H,8-10,14H2,1-5H3;1H
• InChIKey: JEUWHFGRLWVPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[4-chloro-5-methyl-2-(propan-2-yl)phenoxy]prop-1-yn-1-yl}-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride
• IUPAC Traditional name: 5-[3-(4-chloro-2-isopropyl-5-methylphenoxy)prop-1-yn-1-yl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline hydrochloride

Database IDs

• PubChem SID: 164249938
• PubChem CID: 52993787

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.136893
• LogD (pH = 7.4): 5.930296
• Log P: 5.9602294
• Molar Refractivity: 122.963 cm^3
• Polarizability: 47.162224 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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