Basic information
- CAS
135905-89-4- Standard SMILES
CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cn(C3CCCCC3)c3ccccc3c1=O)C2- InChIKey
RFXHBILZLMJCSN-JLYLLQBASA-N- Molecular formula
- C24H31N3O2
- Average molar mass
- 393.5 g/mol
- Monoisotopic mass
- 393.24162724
Overview
See also: Mirisetron (annotation moved to).
Names & identifiers
- Preferred name
- Mirisetron
- IUPAC
- 1-cyclohexyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-4-oxoquinoline-3-carboxamide
- English name
- Mirisetron
- Molecular formula
- C24H31N3O2
- Molecular weight
- 393.52
Names & synonyms
MIRISETRONMirisetron [INN]135905-89-49H3O05X8ULUNII-9H3O05X8ULMIRISETRON [WHO-DD]SCHEMBL194840SCHEMBL194841orb1738601way-100579DTXSID901350899NS00124954
Show more names
3-Quinolinecarboxamide, 1-cyclohexyl-1,4-dihydro-N-[(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl]-4-oxo-
Q27272550
Database identifiers
- CAS
135905-89-4- PubChem CID
- 60931
- DTXSID
DTXSID901350899- UNII
- 9H3O05X8UL
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 52.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 670
Physicochemical properties
- Boiling point
- 573.6 · 573.6±50.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- pka
- 12.25 · 12.25±0.20(Predicted)
- FDA UNII
- 9 H3O05X8UL · 9H3O05X8UL
Chemistry & industry
Applications
UsesAnti-anxiety agent.
Suppliers3 total
苏州美石生物科技有限公司1173954148q · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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