Opicapone

C₁₅H₁₀Cl₂N₄O₆ — CID 135565903

About Opicapone

Opicapone (PubChem CID 135565903) has the molecular formula C₁₅H₁₀Cl₂N₄O₆ and a molecular weight of 413.17 g/mol. Its IUPAC name is 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.

Molecular Properties

• Compound Name: Opicapone
• PubChem CID: 135565903
• Molecular Formula: C₁₅H₁₀Cl₂N₄O₆
• Molecular Weight: 413.17 g/mol
• Exact Mass: 412.00
• IUPAC Name: 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol
• SMILES: Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1
• InChI: InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3
• InChIKey: ASOADIZOVZTJSR-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 149.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.17
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Opicapone?

The IUPAC name of Opicapone (CID 135565903) is 5-[3-(2,5-dichloro-4,6-dimethyl-1-oxidopyridin-1-ium-3-yl)-1,2,4-oxadiazol-5-yl]-3-nitrobenzene-1,2-diol.

What is the SMILES notation for Opicapone?

The canonical SMILES for Opicapone is Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1.

What is the InChIKey of Opicapone?

The InChIKey is ASOADIZOVZTJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3.

What are the key properties of Opicapone?

Opicapone has a molecular weight of 413.17 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Opicapone is sourced from PubChem (CID 135565903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135565903 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5143 — approved-drug record (CC BY-SA 4.0)

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