4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

• ChemBase ID: 194257
• Molecular Formular: C27H25NO4
• Molecular Mass: 427.4917
• Monoisotopic Mass: 427.17835829
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc(c2ccccc2)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)c2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C27H25NO4/c1-28-15-14-21-17-24-26(32-18-31-24)27(29-2)25(21)23(28)9-6-16-30-22-12-10-20(11-13-22)19-7-4-3-5-8-19/h3-5,7-8,10-13,17,23H,14-16,18H2,1-2H3
• InChIKey: YANGYWZWLZPSQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-yn-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline
• IUPAC Traditional name: 4-methoxy-6-methyl-5-[3-(4-phenylphenoxy)prop-1-yn-1-yl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline

Database IDs

• PubChem SID: 164250167
• PubChem CID: 3360293

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4247737
• LogD (pH = 7.4): 5.215291
• Log P: 5.2449794
• Molar Refractivity: 124.0624 cm^3
• Polarizability: 49.055317 Å^3
• Polar Surface Area: 40.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds