Nicocodine

C₂₄H₂₄N₂O₄ — CID 5463872

About Nicocodine

Nicocodine (PubChem CID 5463872) has the molecular formula C₂₄H₂₄N₂O₄ and a molecular weight of 404.47 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Nicocodine
• PubChem CID: 5463872
• Molecular Formula: C₂₄H₂₄N₂O₄
• Molecular Weight: 404.47 g/mol
• Exact Mass: 404.17
• IUPAC Name: [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate
• SMILES: COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)c4cccnc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1
• InChIKey: RYBGRHAWFUVMST-MJFIPZRTSA-N
• XLogP: 2.76
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.47
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
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 Nicocodine?

The IUPAC name of Nicocodine (CID 5463872) is [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] pyridine-3-carboxylate.

What is the SMILES notation for Nicocodine?

The canonical SMILES for Nicocodine is COc1ccc2c3c1O[C@H]1[C@@H](OC(=O)c4cccnc4)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of Nicocodine?

The InChIKey is RYBGRHAWFUVMST-MJFIPZRTSA-N. The full InChI is InChI=1S/C24H24N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-8,10,13,16-17,19,22H,9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1.

What are the key properties of Nicocodine?

Nicocodine has a molecular weight of 404.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Nicocodine is sourced from PubChem (CID 5463872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5463872 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1914 — approved-drug record (CC BY-SA 4.0)

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