Brl-46470
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Basic information
- CAS
117086-68-7- Standard SMILES
CN1[C@@H]2CC[C@H]1CC(NC(=O)N1CC(C)(C)c3ccccc31)C2- InChIKey
ILXWRFDRNAKTDD-QDMKHBRRSA-N- Molecular formula
- C19H27N3O
- Average molar mass
- 313.4 g/mol
- Monoisotopic mass
- 313.21541249
Overview
a 5-HT3 receptor antagonist and anxiolytic compound; BRL 46470A is the hydrochloride salt
Names & identifiers
- Preferred name
- Brl-46470
- IUPAC
- 3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide
- English name
- Ricasetron
- Molecular formula
- C19H27N3O
- Molecular weight
- 313.44
Names & synonyms
BRL-46470Brl 46470RefChem:199971Ricasetron117086-68-73,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamideR92JB88O88BRL464703,3-Dimethyl-N-((1R,3r,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)indoline-1-carboxamide3,3-Dimethyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2H-indole-1-carboxamide3,3-Dimethyl-N-1alphaH,5alphaH-tropan-3alpha-yl-1-indolinecarboxamideRicasetron [INN:BAN]
Show more names
3,3-Dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-1- indolinecarboxamide1H-Indole-1-carboxamide, 2,3-dihydro-3,3-dimethyl-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-
UNII-R92JB88O88BRL46470;BRL-46470;BRL 46470RICASETRON [INN]3,3-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamideSCHEMBL634826GTPL2302orb1699523CHEMBL2105377
Database identifiers
- CAS
117086-68-7- PubChem CID
- 71785
- DTXSID
DTXSID501028553- ChEMBL
CHEMBL2105377- UNII
- R92JB88O88
- Nikkaji
- J540.792C
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 35.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 463
Physicochemical properties
- Boiling point
- 478.392 · 478.392±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.179 · 1.179±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 13.247 · 13.247±0.20(predicted)
- form
- Solid
- color
- Light yellow to yellow
- FDA UNII
- 92 JB88O88 · R92JB88O88
Chemistry & industry
Applications
UsesRicasetron (BRL-46470) is an active compound.
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Compound notes
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