Rupatadine

C26H26ClN3 — CID 133017

IUPAC13-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
SMILESCC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
InChIInChI=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
InChIKeyWUZYKBABMWJHDL-UHFFFAOYSA-N
MW416.00 g/mol
LogP5.80
Rot. Bonds2

About Rupatadine

Rupatadine (PubChem CID 133017) has the molecular formula C26H26ClN3 and a molecular weight of 416.00 g/mol. Its IUPAC name is 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 Properties

Compound NameRupatadine
PubChem CID133017
Molecular FormulaC26H26ClN3
Molecular Weight416.00 g/mol
Exact Mass415.18
IUPAC Name13-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
SMILESCC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2
InChIInChI=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
InChIKeyWUZYKBABMWJHDL-UHFFFAOYSA-N
XLogP5.80
TPSA29.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity609

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.00
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Loratadine
CID 3957
(+-)-Chlorpheniramine
CID 2725
Desloratadine
CID 124087
Dexchlorpheniramine
CID 33036
Azatadine
CID 19861
Sch 37370
CID 60680
Sch 40338
CID 9950564
(-)-Chlorpheniramine
CID 716121
1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
(11S)-8-Chloro-11-[1-(methylsulfonyl)piperidin-4-YL]-6-piperazin-1-YL-11H-benzo[5,6]cyclohepta[1,2-B]pyridine
CID 9547909
13-Chloro-2-(1-ethylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10315110
13-Chloro-2-(1-propan-2-ylpiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 68168663

Frequently Asked Questions

What is the IUPAC name of Rupatadine?
The IUPAC name of Rupatadine (CID 133017) is 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.
What is the SMILES notation for Rupatadine?
The canonical SMILES for Rupatadine is CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2.
What is the InChIKey of Rupatadine?
The InChIKey is WUZYKBABMWJHDL-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of Rupatadine?
Rupatadine has a molecular weight of 416.00 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Rupatadine is sourced from PubChem (CID 133017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).