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

• ChemBase ID: 201147
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: c12c(c3c(cc2CCN(C1C#CC1(O)CCCCC1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CC2(O)CCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C20H25NO4/c1-21-11-7-14-12-16-18(25-13-24-16)19(23-2)17(14)15(21)6-10-20(22)8-4-3-5-9-20/h12,15,22H,3-5,7-9,11,13H2,1-2H3
• InChIKey: QKNPQYQRDNBGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257057
• PubChem CID: 3340677

CALCULATED PROPERTIES

• Acid pKa: 13.218478
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2730258
• LogD (pH = 7.4): 2.964384
• Log P: 2.9866416
• Molar Refractivity: 95.5701 cm^3
• Polarizability: 36.92314 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds