Molecule ID: 6918303

IUPAC Name: (3aS)-2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-one;hydrochloride

Description: The molecule is a hydrochloride obtained by combining palonosetron with one molar equivalent of hydrogen chloride; an antiemetic used in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It contains a palonosetron(1+).

SMILES: Cl.O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2

SELFIES: [Cl].[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][N][Ring1][=N][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1]

InChI: InChI=1S/C19H24N2O.ClH/c22-19-16-6-2-4-14-3-1-5-15(18(14)16)11-21(19)17-12-20-9-7-13(17)8-10-20;/h2,4,6,13,15,17H,1,3,5,7-12H2;1H/t15-,17-;/m1./s1

Molecular Properties:
- Polar Surface Area: 23.6 Ų
- LogP: nan