(2E)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; (2Z)-but-2-enedioic acid

• ChemBase ID: 312777
• Molecular Formular: C26H35N3O9
• Molecular Mass: 533.5708
• Monoisotopic Mass: 533.23732972
• SMILES: N1(CCN(CC1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC)CC(=O)N1CCCC1.C(=O)(/C=C\C(=O)O)O
• Canonical SMILES: OC(=O)/C=C\C(=O)O.COc1cc(/C=C/C(=O)N2CCN(CC2)CC(=O)N2CCCC2)cc(c1OC)OC
• InChI: InChI=1S/C22H31N3O5.C4H4O4/c1-28-18-14-17(15-19(29-2)22(18)30-3)6-7-20(26)25-12-10-23(11-13-25)16-21(27)24-8-4-5-9-24;5-3(6)1-2-4(7)8/h6-7,14-15H,4-5,8-13,16H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b7-6+;2-1-
• InChIKey: XSTJTOKYCAJVMJ-GVTSEVKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]piperazin-1-yl}-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one; (2Z)-but-2-enedioic acid
• IUPAC Traditional name: cinepazide; maleic acid
• Synonyms: Cinepazide maleate

Database IDs

• CAS Number: 26328-04-1

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.118921906
• LogD (pH = 7.4): 0.6608121
• Log P: 0.6747919
• Molar Refractivity: 115.3564 cm^3
• Polarizability: 44.16529 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Maleate