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

• ChemBase ID: 187858
• Molecular Formular: C23H25NO5S
• Molecular Mass: 427.5133
• Monoisotopic Mass: 427.14534391
• SMILES: c12C(CC(=O)c3sc(C#CC(O)(C)C)cc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(s2)C#CC(O)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C23H25NO5S/c1-23(2,26)9-7-15-5-6-19(30-15)17(25)12-16-20-14(8-10-24(16)3)11-18-21(22(20)27-4)29-13-28-18/h5-6,11,16,26H,8,10,12-13H2,1-4H3
• InChIKey: IXXMKPUQHAWBNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243768
• PubChem CID: 3649440

CALCULATED PROPERTIES

• Acid pKa: 13.562379
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4483826
• LogD (pH = 7.4): 3.3567579
• Log P: 3.3980622
• Molar Refractivity: 112.5905 cm^3
• Polarizability: 44.15081 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds