Molecule ID: 54746

IUPAC Name: (6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

Description: The molecule is an N-acylurea that is (8R)-ergoline-8-carboxamide in which the hydrogen attached to the piperidine nitrogen (position 6) is substituted by an allyl group and the hydrogens attached to the carboxamide nitrogen are substituted by a 3-(dimethylamino)propyl group and an N-ethylcarbamoyl group. A dopamine D2 receptor agonist, cabergoline is used in the management of Parkinson's disease and of disorders associated with hyperprolactinaemia. It has a role as a dopamine agonist, an antiparkinson drug and an antineoplastic agent.

SMILES: C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(O)=NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21

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

InChI: InChI=1S/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1

Molecular Properties:
- Polar Surface Area: 71.7 Ų
- LogP: 3.4