Molecule ID: 42616

IUPAC Name: ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate

Description: The molecule is a 1,4-benzoquinone that is substituted at positions 2 and 5 have been replaced by aziridin-1-yl groups and at positions 3 and 6 by (ethoxycarbonyl)amino groups. It has a role as an antineoplastic agent and an alkylating agent. It is a carbamate ester, a member of aziridines, an enamine and a member of 1,4-benzoquinones.

SMILES: CCOC(O)=NC1=C(N2CC2)C(=O)C(N=C(O)OCC)=C(N2CC2)C1=O

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

InChI: InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)

Molecular Properties:
- Polar Surface Area: 117.0 Ų
- LogP: 0.0