chempirical

Dolasetron

C19H20N2O3CAS 115956-12-2324.38 g/mol

Open in Covalent MOL file
OONONH
EsterKetoneTertiary amine

Properties

Molecular formula
C19H20N2O3
Molar mass
324.38 g/mol
Exact mass
324.1474 Da
logP
2.52Crippen estimate
Polar surface area
62.4 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
2
Stereocentres
r, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
115956-12-2
SMILES
O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChIKey
UKTAZPQNNNJVKR-MMUVGSQPNA-N
InChI
InChI=1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names
  • 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer
  • 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2α,6α,8α,9aβ)-
  • 2,6-Methano-2H-quinolizine, 1H-indole-3-carboxylic acid deriv.
  • MDL 73147
  • Anemet

Work with Dolasetron

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Dolasetron mesylate115956-13-3Salt

Similar compounds

Tropisetron89565-68-465 % similar Tropisetron hydrochloride105826-92-461 % similar Ethyl indole-3-carboxylate776-41-046 % similar Methyl indole-3-carboxylate942-24-546 % similar Indole-3-carboxylic acid771-50-640 % similar (2A,6A,8A,9Ab)-hexahydro-8-hydroxy-2,6-methano-2H-quinolizin-3(4H)-one115956-07-539 % similar 4-Hydroxyquinoline-3-carboxylic acid ethyl ester26892-90-038 % similar 3-Acetylindole703-80-038 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Oxazolidin129-20-4 Bindarit130641-38-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook