N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide

C30H36N8O — CID 118463654

About N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide (PubChem CID 118463654) has the molecular formula C30H36N8O and a molecular weight of 524.67 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
• PubChem CID: 118463654
• Molecular Formula: C30H36N8O
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.30
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
• SMILES: O=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(N4CCNCC4)CC3)c(-c3ccccc3)nc2c1
• InChI: InChI=1S/C30H36N8O/c39-30(33-11-4-15-36-18-12-32-22-36)24-7-8-26-27(21-24)34-28(23-5-2-1-3-6-23)29(35-26)38-16-9-25(10-17-38)37-19-13-31-14-20-37/h1-3,5-8,12,18,21-22,25,31H,4,9-11,13-17,19-20H2,(H,33,39)
• InChIKey: FJLXEMCEIFEXGJ-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide (CID 118463654) is N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(N3CCC(N4CCNCC4)CC3)c(-c3ccccc3)nc2c1.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide?

The InChIKey is FJLXEMCEIFEXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O/c39-30(33-11-4-15-36-18-12-32-22-36)24-7-8-26-27(21-24)34-28(23-5-2-1-3-6-23)29(35-26)38-16-9-25(10-17-38)37-19-13-31-14-20-37/h1-3,5-8,12,18,21-22,25,31H,4,9-11,13-17,19-20H2,(H,33,39).

What are the key properties of N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide?

N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide has a molecular weight of 524.67 g/mol, XLogP of 3.19, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).