3-ethoxy-4-[(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]benzaldehyde

• ChemBase ID: 192937
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1c(cc(C=O)cc1)OCC)C)OCO3)OC
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC#CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C24H25NO6/c1-4-28-20-12-16(14-26)7-8-19(20)29-11-5-6-18-22-17(9-10-25(18)2)13-21-23(24(22)27-3)31-15-30-21/h7-8,12-14,18H,4,9-11,15H2,1-3H3
• InChIKey: GXOJLZMYHAATTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248847
• PubChem CID: 3649540

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.7181392
• LogD (pH = 7.4): 3.4818945
• Log P: 3.509393
• Molar Refractivity: 116.722 cm^3
• Polarizability: 44.361988 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds