Molecule ID: 132266

IUPAC Name: [(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone

Description: The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of furoic acid with the secondary amino group of 6,7-dimethoxy-2-[(4aR,8aS)-octahydroquinoxalin-1-yl]quinazolin-4-amine. It has a role as an adenosine A2A receptor antagonist. It is a member of quinazolines, a member of furans, an aromatic ether, a quinoxaline derivative, an aromatic amide and a monocarboxylic acid amide.

SMILES: COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H]4CCCC[C@H]43)[nH]c(=N)c2cc1OC

SELFIES: [C][O][C][=C][C][N][=C][Branch2][Ring1][N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][P][NH1][C][=Branch1][C][=N][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][O][C]

InChI: InChI=1S/C23H27N5O4/c1-30-19-12-14-15(13-20(19)31-2)25-23(26-21(14)24)28-10-9-27(16-6-3-4-7-17(16)28)22(29)18-8-5-11-32-18/h5,8,11-13,16-17H,3-4,6-7,9-10H2,1-2H3,(H2,24,25,26)/t16-,17+/m0/s1

Molecular Properties:
- Polar Surface Area: 107.0 Ų
- LogP: 3.4