1-chloro-4-{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]phenyl}phthalazine

• ChemBase ID: 194338
• Molecular Formular: C29H24ClN3O4
• Molecular Mass: 513.97156
• Monoisotopic Mass: 513.14553394
• SMILES: c12c(c3c(cc1CCN(C2C#CCOc1ccc(c2nnc(c4c2cccc4)Cl)cc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CCOc2ccc(cc2)c2nnc(c3c2cccc3)Cl)C)cc2c1OCO2
• InChI: InChI=1S/C29H24ClN3O4/c1-33-14-13-19-16-24-27(37-17-36-24)28(34-2)25(19)23(33)8-5-15-35-20-11-9-18(10-12-20)26-21-6-3-4-7-22(21)29(30)32-31-26/h3-4,6-7,9-12,16,23H,13-15,17H2,1-2H3
• InChIKey: XRBKGFKMKWDUBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-{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]phenyl}phthalazine
• IUPAC Traditional name: 1-chloro-4-{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]phenyl}phthalazine

Database IDs

• PubChem SID: 164250248
• PubChem CID: 6418639

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.4349313
• LogD (pH = 7.4): 5.2180214
• Log P: 5.247086
• Molar Refractivity: 143.7131 cm^3
• Polarizability: 56.717644 Å^3
• Polar Surface Area: 65.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds