1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

C26H28BrN7O3 — CID 66623545

About 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide

1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (PubChem CID 66623545) has the molecular formula C26H28BrN7O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
• PubChem CID: 66623545
• Molecular Formula: C26H28BrN7O3
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.14
• IUPAC Name: 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide
• SMILES: Cc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCCCN3CCCC3)cc2[nH]1
• InChI: InChI=1S/C26H28BrN7O3/c1-16-5-6-17(27)13-21(16)34-15-29-22(24(28)35)23(34)25(36)32-26-30-19-8-7-18(14-20(19)31-26)37-12-4-11-33-9-2-3-10-33/h5-8,13-15H,2-4,9-12H2,1H3,(H2,28,35)(H2,30,31,32,36)
• InChIKey: AXDMJHWRAVRKPE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 131.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

The IUPAC name of 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide (CID 66623545) is 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide.

What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

The canonical SMILES for 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is Cc1ccc(Br)cc1-n1cnc(C(N)=O)c1C(=O)Nc1nc2ccc(OCCCN3CCCC3)cc2[nH]1.

What is the InChIKey of 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

The InChIKey is AXDMJHWRAVRKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN7O3/c1-16-5-6-17(27)13-21(16)34-15-29-22(24(28)35)23(34)25(36)32-26-30-19-8-7-18(14-20(19)31-26)37-12-4-11-33-9-2-3-10-33/h5-8,13-15H,2-4,9-12H2,1H3,(H2,28,35)(H2,30,31,32,36).

What are the key properties of 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide?

1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide has a molecular weight of 566.46 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-methylphenyl)-5-N-[6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazol-2-yl]imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).