Pholcodine

C₂₃H₃₀N₂O₄ — CID 5311356

About Pholcodine

Pholcodine (PubChem CID 5311356) has the molecular formula C₂₃H₃₀N₂O₄ and a molecular weight of 398.50 g/mol. Its IUPAC name is (4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

Molecular Properties

• Compound Name: Pholcodine
• PubChem CID: 5311356
• Molecular Formula: C₂₃H₃₀N₂O₄
• Molecular Weight: 398.50 g/mol
• Exact Mass: 398.22
• IUPAC Name: (4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
• SMILES: CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
• InChI: InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1
• InChIKey: GPFAJKDEDBRFOS-FKQDBXSBSA-N
• XLogP: 1.20
• TPSA: 54.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.50
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Pholcodine?

The IUPAC name of Pholcodine (CID 5311356) is (4R,4aR,7S,7aR,12bS)-3-methyl-9-(2-morpholin-4-ylethoxy)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol.

What is the SMILES notation for Pholcodine?

The canonical SMILES for Pholcodine is CN1CC[C@]23c4c5ccc(OCCN6CCOCC6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.

What is the InChIKey of Pholcodine?

The InChIKey is GPFAJKDEDBRFOS-FKQDBXSBSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-24-7-6-23-16-3-4-18(26)22(23)29-21-19(5-2-15(20(21)23)14-17(16)24)28-13-10-25-8-11-27-12-9-25/h2-5,16-18,22,26H,6-14H2,1H3/t16-,17+,18-,22-,23-/m0/s1.

What are the key properties of Pholcodine?

Pholcodine has a molecular weight of 398.50 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Pholcodine is sourced from PubChem (CID 5311356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5311356 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2154 — approved-drug record (CC BY-SA 4.0)

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