Setiptiline

C₁₉H₁₉N — CID 5205

About Setiptiline

Setiptiline (PubChem CID 5205) has the molecular formula C₁₉H₁₉N and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene.

Molecular Properties

• Compound Name: Setiptiline
• PubChem CID: 5205
• Molecular Formula: C₁₉H₁₉N
• Molecular Weight: 261.37 g/mol
• Exact Mass: 261.15
• IUPAC Name: 4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene
• SMILES: CN1CCC2=C(C1)c1ccccc1Cc1ccccc12
• InChI: InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3
• InChIKey: GVPIXRLYKVFFMK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	261.37
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Setiptiline?

The IUPAC name of Setiptiline (CID 5205) is 4-methyl-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),8,10,12,15,17-heptaene.

What is the SMILES notation for Setiptiline?

The canonical SMILES for Setiptiline is CN1CCC2=C(C1)c1ccccc1Cc1ccccc12.

What is the InChIKey of Setiptiline?

The InChIKey is GVPIXRLYKVFFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N/c1-20-11-10-18-16-8-4-2-6-14(16)12-15-7-3-5-9-17(15)19(18)13-20/h2-9H,10-13H2,1H3.

What are the key properties of Setiptiline?

Setiptiline has a molecular weight of 261.37 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for Setiptiline is sourced from PubChem (CID 5205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 5205 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 2438 — approved-drug record (CC BY-SA 4.0)

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