3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide

C27H23ClN6O — CID 129258516

About 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide

3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide (PubChem CID 129258516) has the molecular formula C27H23ClN6O and a molecular weight of 482.98 g/mol. Its IUPAC name is 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
• PubChem CID: 129258516
• Molecular Formula: C27H23ClN6O
• Molecular Weight: 482.98 g/mol
• Exact Mass: 482.16
• IUPAC Name: 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
• SMILES: Nc1cccc(-c2cccc(-c3nc4cc(C(=O)NCCCn5ccnc5)ccc4nc3Cl)c2)c1
• InChI: InChI=1S/C27H23ClN6O/c28-26-25(20-6-1-4-18(14-20)19-5-2-7-22(29)15-19)32-24-16-21(8-9-23(24)33-26)27(35)31-10-3-12-34-13-11-30-17-34/h1-2,4-9,11,13-17H,3,10,12,29H2,(H,31,35)
• InChIKey: PQOUZFLGNNUDBI-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 98.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.98
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide?

The IUPAC name of 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide (CID 129258516) is 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide.

What is the SMILES notation for 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide?

The canonical SMILES for 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide is Nc1cccc(-c2cccc(-c3nc4cc(C(=O)NCCCn5ccnc5)ccc4nc3Cl)c2)c1.

What is the InChIKey of 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide?

The InChIKey is PQOUZFLGNNUDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN6O/c28-26-25(20-6-1-4-18(14-20)19-5-2-7-22(29)15-19)32-24-16-21(8-9-23(24)33-26)27(35)31-10-3-12-34-13-11-30-17-34/h1-2,4-9,11,13-17H,3,10,12,29H2,(H,31,35).

What are the key properties of 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide?

3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide has a molecular weight of 482.98 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 129258516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).