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Loratadine

C22H23ClN2O2 — CID 3957

💊View drug profile → loratadine

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKeyJCCNYMKQOSZNPW-UHFFFAOYSA-N
MW382.89 g/mol
LogP4.89
Rot. Bonds1

About Loratadine

Loratadine (PubChem CID 3957) has the molecular formula C22H23ClN2O2 and a molecular weight of 382.89 g/mol. Its IUPAC name is ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.

Molecular Properties

Compound NameLoratadine
PubChem CID3957
Molecular FormulaC22H23ClN2O2
Molecular Weight382.89 g/mol
Exact Mass382.14
IUPAC Nameethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
InChIKeyJCCNYMKQOSZNPW-UHFFFAOYSA-N
XLogP4.89
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Piperidinecarboxaldehyde, 4-(8-chloro-5,6-dihydro-11H-benzo(5,6)cyclohepta(1,2-b)pyridin-11-ylidene)-
CID 14554138
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
Deschloro Loratadine
CID 12884174
1-[4-(5,6-Dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
CID 524022
Rupatadine Fumarate
CID 6449107

Frequently Asked Questions

What is the IUPAC name of Loratadine?
The IUPAC name of Loratadine (CID 3957) is ethyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidine-1-carboxylate.
What is the SMILES notation for Loratadine?
The canonical SMILES for Loratadine is CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of Loratadine?
The InChIKey is JCCNYMKQOSZNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3.
What are the key properties of Loratadine?
Loratadine has a molecular weight of 382.89 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Loratadine is sourced from PubChem (CID 3957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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