1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,7-dimethyloct-6-en-1-yn-3-ol

• ChemBase ID: 189412
• Molecular Formular: C22H29NO4
• Molecular Mass: 371.46996
• Monoisotopic Mass: 371.20965841
• SMILES: c12c(c3c(cc2CCN(C1C#CC(O)(CCC=C(C)C)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CC(CCC=C(C)C)(O)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3
• InChIKey: PUGTZMPAXSKRFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245322
• PubChem CID: 4653391

CALCULATED PROPERTIES

• Acid pKa: 13.473646
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9679952
• LogD (pH = 7.4): 3.6751032
• Log P: 3.698422
• Molar Refractivity: 107.4489 cm^3
• Polarizability: 41.086082 Å^3
• Polar Surface Area: 51.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds