Desloratadine

C19H19ClN2 — CID 124087

IUPAC13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
InChIInChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
InChIKeyJAUOIFJMECXRGI-UHFFFAOYSA-N
MW310.80 g/mol
LogP4.50
Rot. Bonds

About Desloratadine

Desloratadine (PubChem CID 124087) has the molecular formula C19H19ClN2 and a molecular weight of 310.80 g/mol. Its IUPAC name is 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene.

Molecular Properties

Compound NameDesloratadine
PubChem CID124087
Molecular FormulaC19H19ClN2
Molecular Weight310.80 g/mol
Exact Mass310.12
IUPAC Name13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
SMILESC1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4
InChIInChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2
InChIKeyJAUOIFJMECXRGI-UHFFFAOYSA-N
XLogP4.50
TPSA24.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity425

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.80
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Loratadine
CID 3957
(+-)-Chlorpheniramine
CID 2725
Dexchlorpheniramine
CID 33036
Azatadine
CID 19861
Rupatadine
CID 133017
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
Homoepibatidine
CID 44327552
(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

Frequently Asked Questions

What is the IUPAC name of Desloratadine?
The IUPAC name of Desloratadine (CID 124087) is 13-chloro-2-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 Desloratadine?
The canonical SMILES for Desloratadine is C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4.
What is the InChIKey of Desloratadine?
The InChIKey is JAUOIFJMECXRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2/c20-16-5-6-17-15(12-16)4-3-14-2-1-9-22-19(14)18(17)13-7-10-21-11-8-13/h1-2,5-6,9,12,21H,3-4,7-8,10-11H2.
What are the key properties of Desloratadine?
Desloratadine has a molecular weight of 310.80 g/mol, XLogP of 4.50, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Desloratadine is sourced from PubChem (CID 124087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).