Rupatadine
13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
Molecular Identity
Rupatadine
13-chloro-2-[1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
PubChem CID: 133017
Rupatadine is a benzocycloheptapyridine.
2D Structure
Properties
C26H26ClN3
Molecular Formula
416.00
Molecular Weight
g/mol
415.1815
Exact Mass
Da
5.8
XLogP
Above Lipinski threshold
29
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
3
H-Bond Acceptors
609
Complexity
SMILES
Canonical SMILES
SMILES: CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2Isomeric SMILES
SMILES: CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2Synonyms(20)
Rupatadine158876-82-5RinialerRupatadina2AE8M83G3EUR-12592DTXSID00166534rupatadinumRefChem:883977DTXCID9089025R06AX2813-chloro-2-(1-((5-methylpyridin-3-yl)methyl)piperidin-4-ylidene)-4-azatricyclo(9.4.0.0^(3,8))pentadeca-1(15),3(8),4,6,11,13-hexaene8-Chloro-6,11-dihydro-11-(1-((5-methyl-3-pyridinyl)methyl)-4-piperidinylidene)-5H-benzo(5,6)cyclohepta(1,2-b)pyridinePafinurAlergoliber
Data from PubChem (NCBI)
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