Antiviral agent 55

C₂₁H₂₀N₂O₄ — CID 1415287

About Antiviral agent 55

Antiviral agent 55 (PubChem CID 1415287) has the molecular formula C₂₁H₂₀N₂O₄ and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-(3-methoxyanilino)-3-morpholin-4-ylnaphthalene-1,4-dione.

Molecular Properties

• Compound Name: Antiviral agent 55
• PubChem CID: 1415287
• Molecular Formula: C₂₁H₂₀N₂O₄
• Molecular Weight: 364.40 g/mol
• Exact Mass: 364.14
• IUPAC Name: 2-(3-methoxyanilino)-3-morpholin-4-ylnaphthalene-1,4-dione
• SMILES: COc1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C21H20N2O4/c1-26-15-6-4-5-14(13-15)22-18-19(23-9-11-27-12-10-23)21(25)17-8-3-2-7-16(17)20(18)24/h2-8,13,22H,9-12H2,1H3
• InChIKey: MYOUVIMNPAUVPN-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.40
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Antiviral agent 55?

The IUPAC name of Antiviral agent 55 (CID 1415287) is 2-(3-methoxyanilino)-3-morpholin-4-ylnaphthalene-1,4-dione.

What is the SMILES notation for Antiviral agent 55?

The canonical SMILES for Antiviral agent 55 is COc1cccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of Antiviral agent 55?

The InChIKey is MYOUVIMNPAUVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-26-15-6-4-5-14(13-15)22-18-19(23-9-11-27-12-10-23)21(25)17-8-3-2-7-16(17)20(18)24/h2-8,13,22H,9-12H2,1H3.

What are the key properties of Antiviral agent 55?

Antiviral agent 55 has a molecular weight of 364.40 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Antiviral agent 55 is sourced from PubChem (CID 1415287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1415287 — identifiers, structure, computed properties (public domain)

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