chempirical

Rupatadine fumarate

C30H30ClN3O4CAS 182349-12-8532.04 g/mol

Open in Covalent MOL file
NNClNOHOOOH
AlkeneAryl halideCarboxylic acidTertiary amine

Properties

Molecular formula
C30H30ClN3O4
Molar mass
532.04 g/mol
Exact mass
531.1925 Da
Melting point
194–201 °C
logP
5.35Crippen estimate
Polar surface area
103.6 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4
Double bonds
EE/Z, in SMILES order

Identifiers

CAS number
182349-12-8
SMILES
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1.O=C(O)/C=C/C(=O)O
InChIKey
JYBLCDXVHQWMSU-WLHGVMLRSA-N
InChI
InChI=1S/C26H26ClN3.C4H4O4/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;5-3(6)1-2-4(7)8/h2-3,6-7,10,13-16H,4-5,8-9,11-12,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

Weigh it out

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

Names and synonyms

2 names
  • 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (2E)-2-butenedioate (1:1)
  • 5H-Benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-[1-[(5-methyl-3-pyridinyl)methyl]-4-piperidinylidene]-, (E)-2-butenedioate (1:1)

Work with Rupatadine fumarate

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

Rupatadine158876-82-584 % similar N-Methyldesloratadine38092-89-655 % similar Azatadine maleate3978-86-754 % similar Loratadine79794-75-553 % similar Desloratadine100643-71-849 % similar 8-Chloro-5,6-dihydro-11H-benzo[5,6]cyclohepta[1,2-B]pyridin-11-one31251-41-942 % similar Loratadine ketone130642-50-135 % similar Dimethindene maleate3614-69-533 % similar

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

Elsewhere

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