Prucalopride

C₁₈H₂₆ClN₃O₃ — CID 3052762

About Prucalopride

Prucalopride (PubChem CID 3052762) has the molecular formula C₁₈H₂₆ClN₃O₃ and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: Prucalopride
• PubChem CID: 3052762
• Molecular Formula: C₁₈H₂₆ClN₃O₃
• Molecular Weight: 367.88 g/mol
• Exact Mass: 367.17
• IUPAC Name: 4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
• InChI: InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
• InChIKey: ZPMNHBXQOOVQJL-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 76.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.88
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Prucalopride?

The IUPAC name of Prucalopride (CID 3052762) is 4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for Prucalopride?

The canonical SMILES for Prucalopride is COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1.

What is the InChIKey of Prucalopride?

The InChIKey is ZPMNHBXQOOVQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23).

What are the key properties of Prucalopride?

Prucalopride has a molecular weight of 367.88 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Prucalopride is sourced from PubChem (CID 3052762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3052762 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3502 — approved-drug record (CC BY-SA 4.0)

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