N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

C40H38N8O2 — CID 58864932

About N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (PubChem CID 58864932) has the molecular formula C40H38N8O2 and a molecular weight of 662.80 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
• PubChem CID: 58864932
• Molecular Formula: C40H38N8O2
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.31
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
• SMILES: O=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1
• InChI: InChI=1S/C40H38N8O2/c49-39(42-19-6-21-47-24-20-41-27-47)31-15-16-33-35(25-31)44-38(37(43-33)29-7-2-1-3-8-29)30-13-11-28(12-14-30)26-46-22-17-32(18-23-46)48-36-10-5-4-9-34(36)45-40(48)50/h1-5,7-16,20,24-25,27,32H,6,17-19,21-23,26H2,(H,42,49)(H,45,50)
• InChIKey: UHTREIFZKYODAY-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 113.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	6.46
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-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (CID 58864932) is N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is O=C(NCCCn1ccnc1)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3)nc2c1.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?

The InChIKey is UHTREIFZKYODAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N8O2/c49-39(42-19-6-21-47-24-20-41-27-47)31-15-16-33-35(25-31)44-38(37(43-33)29-7-2-1-3-8-29)30-13-11-28(12-14-30)26-46-22-17-32(18-23-46)48-36-10-5-4-9-34(36)45-40(48)50/h1-5,7-16,20,24-25,27,32H,6,17-19,21-23,26H2,(H,42,49)(H,45,50).

What are the key properties of N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?

N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide has a molecular weight of 662.80 g/mol, XLogP of 6.46, 10 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-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 58864932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).