N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide

C58H43N16O+ — CID 137052533

About N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide

N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (PubChem CID 137052533) has the molecular formula C58H43N16O+ and a molecular weight of 980.09 g/mol. Its IUPAC name is N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137052533
• Molecular Formula: C58H43N16O+
• Molecular Weight: 980.09 g/mol
• Exact Mass: 979.38
• IUPAC Name: N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• SMILES: O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccncc6)cccc5[nH]4)n[nH]c3[n+](-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ncc(-c8cncc(CN9CCCC9)c8)cc67)nc45)ccn3)c2)c1)c1ccccc1
• InChI: InChI=1S/C58H42N16O/c75-58(36-8-2-1-3-9-36)64-42-23-39(29-61-31-42)41-25-46-53(56-66-47-12-6-10-43(50(47)67-56)35-14-17-59-18-15-35)70-72-57(46)74(33-41)49-26-37(16-19-62-49)44-11-7-13-48-51(44)68-55(65-48)52-45-24-40(30-63-54(45)71-69-52)38-22-34(27-60-28-38)32-73-20-4-5-21-73/h1-3,6-19,22-31,33H,4-5,20-21,32H2,(H4,59,62,63,64,65,66,67,68,69,70,71,75)/p+1
• InChIKey: HEFGTHBKLWXURF-UHFFFAOYSA-O
• XLogP: 10.29
• TPSA: 215.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.09
LogP ≤ 5	10.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide?

The IUPAC name of N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (CID 137052533) is N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

What is the SMILES notation for N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide?

The canonical SMILES for N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is O=C(Nc1cncc(-c2cc3c(-c4nc5c(-c6ccncc6)cccc5[nH]4)n[nH]c3[n+](-c3cc(-c4cccc5[nH]c(-c6n[nH]c7ncc(-c8cncc(CN9CCCC9)c8)cc67)nc45)ccn3)c2)c1)c1ccccc1.

What is the InChIKey of N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide?

The InChIKey is HEFGTHBKLWXURF-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H42N16O/c75-58(36-8-2-1-3-9-36)64-42-23-39(29-61-31-42)41-25-46-53(56-66-47-12-6-10-43(50(47)67-56)35-14-17-59-18-15-35)70-72-57(46)74(33-41)49-26-37(16-19-62-49)44-11-7-13-48-51(44)68-55(65-48)52-45-24-40(30-63-54(45)71-69-52)38-22-34(27-60-28-38)32-73-20-4-5-21-73/h1-3,6-19,22-31,33H,4-5,20-21,32H2,(H4,59,62,63,64,65,66,67,68,69,70,71,75)/p+1.

What are the key properties of N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide?

N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide has a molecular weight of 980.09 g/mol, XLogP of 10.29, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-7-[4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-2-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137052533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).