7-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 187692
• Molecular Formular: C25H23NO6
• Molecular Mass: 433.45322
• Monoisotopic Mass: 433.15253746
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1cc2oc(=O)cc(c2cc1)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc3c(c2)oc(=O)cc3C)C)cc2c1OCO2
• InChI: InChI=1S/C25H23NO6/c1-15-11-22(27)32-20-13-17(6-7-18(15)20)29-10-4-5-19-23-16(8-9-26(19)2)12-21-24(25(23)28-3)31-14-30-21/h6-7,11-13,19H,8-10,14H2,1-3H3
• InChIKey: GHNGNYPHJNRHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-[(3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}prop-2-yn-1-yl)oxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164243602
• PubChem CID: 3483692

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8941185
• LogD (pH = 7.4): 3.6781209
• Log P: 3.7072623
• Molar Refractivity: 118.6988 cm^3
• Polarizability: 45.315067 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: CH3OH
• Classification: Rare Derivatives of Natural Compounds