MOR agonist-1

C₂₂H₂₆ClFN₂O₂ — CID 153027560

About MOR agonist-1

MOR agonist-1 (PubChem CID 153027560) has the molecular formula C₂₂H₂₆ClFN₂O₂ and a molecular weight of 404.91 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

• Compound Name: MOR agonist-1
• PubChem CID: 153027560
• Molecular Formula: C₂₂H₂₆ClFN₂O₂
• Molecular Weight: 404.91 g/mol
• Exact Mass: 404.17
• IUPAC Name: N-[(3-chlorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
• SMILES: Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1
• InChI: InChI=1S/C22H26ClFN2O2/c23-18-3-1-2-17(12-18)13-25-9-6-21(20-5-4-19(24)14-26-20)7-11-28-22(15-21)8-10-27-16-22/h1-5,12,14,25H,6-11,13,15-16H2/t21-,22-/m1/s1
• InChIKey: VDEAHPKUJXNLGH-FGZHOGPDSA-N
• XLogP: 4.26
• TPSA: 43.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.91
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of MOR agonist-1?

The IUPAC name of MOR agonist-1 (CID 153027560) is N-[(3-chlorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

What is the SMILES notation for MOR agonist-1?

The canonical SMILES for MOR agonist-1 is Fc1ccc([C@]2(CCNCc3cccc(Cl)c3)CCO[C@]3(CCOC3)C2)nc1.

What is the InChIKey of MOR agonist-1?

The InChIKey is VDEAHPKUJXNLGH-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H26ClFN2O2/c23-18-3-1-2-17(12-18)13-25-9-6-21(20-5-4-19(24)14-26-20)7-11-28-22(15-21)8-10-27-16-22/h1-5,12,14,25H,6-11,13,15-16H2/t21-,22-/m1/s1.

What are the key properties of MOR agonist-1?

MOR agonist-1 has a molecular weight of 404.91 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for MOR agonist-1 is sourced from PubChem (CID 153027560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153027560 — identifiers, structure, computed properties (public domain)

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