Rupatadine

C₂₆H₂₆ClN₃CAS 158876-82-5415.97 g/mol

Open in Covalent MOL file

Alkene Aryl halide Tertiary 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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

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.

Rupatadine fumarate182349-12-8Salt

Similar compounds

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 8-Chloro-11-(1-methyl-piperidin-4-yl)-6,11-dihydro-5hbenzo(5,6)cyclohepta(1,2-b)pyridin-11-ol38089-93-931 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook