Molecule ID: 71627215

IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[(1E,4E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]isoindole-1,3-dione

Description: The molecule is a dicarboximide that is thalidomide substituted at position 5 by an ethenyl group, which in turn is substituted by a feruloyl group at position 2. The compound is a hybrid based on the structures of thalidomide and curcumin and has been found to exhibit cytotoxicity against human multiple myeloma cells. It has a role as an antineoplastic agent. It is a dicarboximide, a member of isoindoles, a member of piperidones, an enone, a member of phenols and an aromatic ether. It derives from a thalidomide.

SMILES: COc1cc(/C=C/C(=O)/C=C/c2ccc3c(c2)C(=O)N(C2CCC(O)=NC2=O)C3=O)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring2][#Branch2][/C][=C][/C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C][Ring1][#C][=O][=C][C][=C][Ring2][Ring1][#C][O]

InChI: InChI=1S/C25H20N2O7/c1-34-21-13-15(5-10-20(21)29)3-7-16(28)6-2-14-4-8-17-18(12-14)25(33)27(24(17)32)19-9-11-22(30)26-23(19)31/h2-8,10,12-13,19,29H,9,11H2,1H3,(H,26,30,31)/b6-2+,7-3+

Molecular Properties:
- Polar Surface Area: 130.0 Ų
- LogP: 2.1