chempirical

Rupatadine

C26H26ClN3CAS 158876-82-5415.97 g/mol

Open in Covalent MOL file
NNClN
AlkeneAryl halideTertiary amine

Properties

Molecular formula
C26H26ClN3
Molar mass
415.97 g/mol
Exact mass
415.1815 Da
Melting point
136–137 °C
logP
5.63Crippen estimate
Polar surface area
29.0 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
158876-82-5
SMILES
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1
InChIKey
WUZYKBABMWJHDL-UHFFFAOYSA-N
InChI
InChI=1S/C26H26ClN3/c1-18-13-19(16-28-15-18)17-30-11-8-20(9-12-30)25-24-7-6-23(27)14-22(24)5-4-21-3-2-10-29-26(21)25/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-
  • 8-Chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
  • Rupafin
  • Rinialer
  • Rupax
  • Alergoliber
  • Pafinur

Work with Rupatadine

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

Similar compounds

Rupatadine fumarate182349-12-884 % similar N-Methyldesloratadine38092-89-665 % similar Desloratadine100643-71-857 % similar Loratadine79794-75-556 % similar 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-B]pyridin-11-one31251-41-945 % similar Azatadine maleate3978-86-739 % similar Loratadine ketone130642-50-136 % similar Meclizine569-65-332 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook