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Olopatadine

C21H23NO3 — CID 5281071

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

IUPAC2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
InChIKeyJBIMVDZLSHOPLA-LSCVHKIXSA-N
MW337.42 g/mol
LogP3.59
Rot. Bonds5

About Olopatadine

Olopatadine (PubChem CID 5281071) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.

Molecular Properties

Compound NameOlopatadine
PubChem CID5281071
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
SMILESCN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
InChIInChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-
InChIKeyJBIMVDZLSHOPLA-LSCVHKIXSA-N
XLogP3.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Doxepin
CID 3158
Sinequan
CID 667477
Olopatadine Hydrochloride
CID 5282402
(Z)-Doxepin
CID 667468
3-[4-(2-Ethylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16738034
3-[4-(2-Methylbutoxy)phenyl]-3-phenylpropanoic acid
CID 16747701
3-(4-((2',6'-Dimethylbiphenyl-3-yl)methoxy)-2-fluorophenyl)propanoic Acid
CID 51350138
(11E)-11-[3-(Dimethylamino)propylidene]-6,11-dihydrodibenz[b,e]oxepin-2-ethanol
CID 15749404
Olopatadine Methanol
CID 15749405
2-[(11Z)-11-[3-(dimethylazaniumyl)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 25271818

Frequently Asked Questions

What is the IUPAC name of Olopatadine?
The IUPAC name of Olopatadine (CID 5281071) is 2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid.
What is the SMILES notation for Olopatadine?
The canonical SMILES for Olopatadine is CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.
What is the InChIKey of Olopatadine?
The InChIKey is JBIMVDZLSHOPLA-LSCVHKIXSA-N. The full InChI is InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)/b18-8-.
What are the key properties of Olopatadine?
Olopatadine has a molecular weight of 337.42 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Olopatadine is sourced from PubChem (CID 5281071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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