ricasetron   

GtoPdb Ligand ID: 2302

Synonyms: BRL-46470
Compound class: Synthetic organic
Comment: The structure shown here represents the same stereochemistry as the INN document for this compound, and also matches the ChEMBL structure in the link above. Ricasetron is represented on PubChem by CID 71785.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 35.58
Molecular weight 313.22
XLogP 2.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN1C2CCC1CC(C2)NC(=O)N1CC(c2c1cccc2)(C)C
Isomeric SMILES CN1[C@@H]2CC[C@H]1C[C@H](C2)NC(=O)N1CC(c2c1cccc2)(C)C
InChI InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13-,14+,15-
InChI Key ILXWRFDRNAKTDD-QDMKHBRRSA-N
Classification
Compound class Synthetic organic
IUPAC Name
3,3-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide
International Nonproprietary Names
INN number INN
7205 ricasetron
Synonyms
BRL-46470
Database Links
CAS Registry No. 117086-68-7 (source: Scifinder)
ChEMBL Ligand CHEMBL2105377
GtoPdb PubChem SID 135650899
PubChem CID 71785
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Wikipedia Ricasetron