Molecule ID: 14540513

IUPAC Name: 3-(hydroxymethyl)-6-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione

Description: The molecule is a piperazinone that is piperazine-2,5-dione substituted by a hydroxymethyl group at position 3 and a benzyl group at position 6 which in turn is substituted by a prenyloxy group at position 4. It has been isolated from Penicillium chrysogenum. It has a role as a Penicillium metabolite. It is a piperazinone, an aromatic ether, a primary alcohol and a cyclic ketone.

SMILES: CC(C)=CCOc1ccc(CC2N=C(O)C(CO)N=C2O)cc1

SELFIES: [C][C][Branch1][C][C][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][=C][Branch1][C][O][C][Branch1][Ring1][C][O][N][=C][Ring1][=Branch2][O][C][=C][Ring1][P]

InChI: InChI=1S/C17H22N2O4/c1-11(2)7-8-23-13-5-3-12(4-6-13)9-14-16(21)19-15(10-20)17(22)18-14/h3-7,14-15,20H,8-10H2,1-2H3,(H,18,22)(H,19,21)

Molecular Properties:
- Polar Surface Area: 87.7 Ų
- LogP: 2.1