3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide

C₂₈H₂₂N₆O — CID 118463951

About 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide

3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide (PubChem CID 118463951) has the molecular formula C₂₈H₂₂N₆O and a molecular weight of 458.53 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
• PubChem CID: 118463951
• Molecular Formula: C₂₈H₂₂N₆O
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.19
• IUPAC Name: 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
• SMILES: N#Cc1cccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)c1
• InChI: InChI=1S/C28H22N6O/c29-18-20-6-4-9-22(16-20)27-26(21-7-2-1-3-8-21)32-24-11-10-23(17-25(24)33-27)28(35)31-12-5-14-34-15-13-30-19-34/h1-4,6-11,13,15-17,19H,5,12,14H2,(H,31,35)
• InChIKey: SJELFPXUORKMBP-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 96.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?

The IUPAC name of 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide (CID 118463951) is 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide.

What is the SMILES notation for 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?

The canonical SMILES for 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide is N#Cc1cccc(-c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)c1.

What is the InChIKey of 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?

The InChIKey is SJELFPXUORKMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c29-18-20-6-4-9-22(16-20)27-26(21-7-2-1-3-8-21)32-24-11-10-23(17-25(24)33-27)28(35)31-12-5-14-34-15-13-30-19-34/h1-4,6-11,13,15-17,19H,5,12,14H2,(H,31,35).

What are the key properties of 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide?

3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118463951 — identifiers, structure, computed properties (public domain)

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