Molecule ID: 23427219

IUPAC Name: N-[2-methoxy-2-(12-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,13,15-octaen-10-yl)ethyl]-3-methylbut-2-enamide

Description: The molecule is an alkaloid that is an enamide obtained by the formal condensation of 3-methylbut-2-enoic acid with 6-(2-amino-1-methoxyethyl)-4H-pyrido[2,3,4-kl]acridin-4-one. It is isolated from the Okinawan marine tunicate Cystodytes dellechiajei and exhibits cytotoxicity against human epidermoid carcinoma KB cells. It has a role as a metabolite and an antineoplastic agent. It is an alkaloid, an enone, an enamide, an organic heterotetracyclic compound, an ether and a secondary carboxamide. It derives from a 3-methylbut-2-enoic acid.

SMILES: COC(CN=C(O)C=C(C)C)C1=CC(=O)c2nccc3c2c1nc1ccccc13

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

InChI: InChI=1S/C23H21N3O3/c1-13(2)10-20(28)25-12-19(29-3)16-11-18(27)23-21-15(8-9-24-23)14-6-4-5-7-17(14)26-22(16)21/h4-11,19H,12H2,1-3H3,(H,25,28)

Molecular Properties:
- Polar Surface Area: 81.2 Ų
- LogP: 2.7