Basic information
- CAS
139014-62-3- Standard SMILES
O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12- InChIKey
UKTAZPQNNNJVKR-UHFFFAOYSA-N- Molecular formula
- C19H20N2O3
- Average molar mass
- 324.4 g/mol
- Monoisotopic mass
- 324.1473925
Overview
Dolasetron is a member of indoles, a member of quinolizines and a heteroarenecarboxylate ester.
Names & identifiers
- Preferred name
- Anzemet
- IUPAC
- (10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 1H-indole-3-carboxylate
- English name
- UKTAZPQNNNJVKR-UHFFFAOYSA-N
- Molecular formula
- C19H20N2O3
- Molecular weight
- 324.37
Names & synonyms
Anzemet139014-62-3Dolasetron (INN)(10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl) 1H-indole-3-carboxylate(2alpha,6alpha,8alpha,9ass)-octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl-1Hindole-3-carboxylate monomethanesulfonate, monohydrate3-oxooctahydro-2h-2,6-methanoquinolizin-8-yl 1h-indole-3-carboxylateSCHEMBL42065CHEBI:4682CHEMBL124754SCHEMBL14014817DTXSID20861231(3R)-10-oxo-8-azatricyclo[5.3.1.03,8]undec-5-yl 1H-indole-3-carboxylate
Show more names
UKTAZPQNNNJVKR-UHFFFAOYSA-N1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester
[(3S,7R)-10-oxo-8-azatricyclo[5.3.1.03,8]undecan-5-yl] 1H-indole-3-carboxylateHMS5084M08s5326NS00005447C07866D078671H-Indole-3-carboxylic acid 10-oxo-8-aza-tricyclo[5.3.1.03,8]undec-5-yl ester
Database identifiers
- CAS
139014-62-3- PubChem CID
- 3148
- DTXSID
DTXSID20861231- ChEMBL
CHEMBL124754- ChEBI
CHEBI:4682
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 62.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 535
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Boiling point
- 535.1 · 535.1±50.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 15.36 · 15.36±0.30(Predicted)
- FDA UNII
- 82 WI2L7Q6E · 82WI2L7Q6E
Chemistry & industry
Suppliers1 total
苏州美石生物科技有限公司1173954148q · [email protected]
Additional notes
DefinitionChEBI: Dolasetron is a member of quinolizines, a member of indoles and a heteroarenecarboxylate ester.
Related reactions
3 records
Compound notes
Loading…