2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide

C37H44N12O2 — CID 138618137

About 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide

2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 138618137) has the molecular formula C37H44N12O2 and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
• PubChem CID: 138618137
• Molecular Formula: C37H44N12O2
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.37
• IUPAC Name: 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
• SMILES: [N-]=[N+]=NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C37H44N12O2/c38-46-41-14-19-49-22-20-48(21-23-49)18-13-40-37(51)29-9-11-31-33(25-29)45-35(43-31)27-6-4-26(5-7-27)34-42-30-10-8-28(24-32(30)44-34)36(50)39-12-17-47-15-2-1-3-16-47/h4-11,24-25H,1-3,12-23H2,(H,39,50)(H,40,51)(H,42,44)(H,43,45)
• InChIKey: JIQYLPXWLKZEEG-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 174.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?

The IUPAC name of 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide (CID 138618137) is 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?

The canonical SMILES for 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide is [N-]=[N+]=NCCN1CCN(CCNC(=O)c2ccc3nc(-c4ccc(-c5nc6ccc(C(=O)NCCN7CCCCC7)cc6[nH]5)cc4)[nH]c3c2)CC1.

What is the InChIKey of 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?

The InChIKey is JIQYLPXWLKZEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N12O2/c38-46-41-14-19-49-22-20-48(21-23-49)18-13-40-37(51)29-9-11-31-33(25-29)45-35(43-31)27-6-4-26(5-7-27)34-42-30-10-8-28(24-32(30)44-34)36(50)39-12-17-47-15-2-1-3-16-47/h4-11,24-25H,1-3,12-23H2,(H,39,50)(H,40,51)(H,42,44)(H,43,45).

What are the key properties of 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide?

2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 688.84 g/mol, XLogP of 4.65, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[2-[4-(2-azidoethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 138618137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).