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

C58H57N18O+ — CID 137117500

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

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (PubChem CID 137117500) has the molecular formula C58H57N18O+ and a molecular weight of 1022.22 g/mol. Its IUPAC name is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137117500
• Molecular Formula: C58H57N18O+
• Molecular Weight: 1022.22 g/mol
• Exact Mass: 1021.50
• IUPAC Name: N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• SMILES: CN1CCN(c2cccc3[nH]c(-c4[nH]nc5c4cc(-c4cncc(NC(=O)c6ccccc6)c4)c[n+]5C4CN(c5cccc6[nH]c(-c7[nH]nc8ncc(-c9cncc(CN%10CCCC%10)c9)cc78)nc56)CCN4C)nc23)CC1
• InChI: InChI=1S/C58H56N18O/c1-71-18-21-74(22-19-71)47-14-8-12-45-52(47)65-56(64-45)51-44-27-41(39-25-42(32-60-30-39)62-58(77)37-10-4-3-5-11-37)34-76(57(44)70-68-51)49-35-75(23-20-72(49)2)48-15-9-13-46-53(48)66-55(63-46)50-43-26-40(31-61-54(43)69-67-50)38-24-36(28-59-29-38)33-73-16-6-7-17-73/h3-5,8-15,24-32,34,49H,6-7,16-23,33,35H2,1-2H3,(H4,61,62,63,64,65,66,67,68,69,77)/p+1
• InChIKey: YLLXMHVWJQONJG-UHFFFAOYSA-O
• XLogP: 7.88
• TPSA: 202.57 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.22
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (CID 137117500) is N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is CN1CCN(c2cccc3[nH]c(-c4[nH]nc5c4cc(-c4cncc(NC(=O)c6ccccc6)c4)c[n+]5C4CN(c5cccc6[nH]c(-c7[nH]nc8ncc(-c9cncc(CN%10CCCC%10)c9)cc78)nc56)CCN4C)nc23)CC1.

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

The InChIKey is YLLXMHVWJQONJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H56N18O/c1-71-18-21-74(22-19-71)47-14-8-12-45-52(47)65-56(64-45)51-44-27-41(39-25-42(32-60-30-39)62-58(77)37-10-4-3-5-11-37)34-76(57(44)70-68-51)49-35-75(23-20-72(49)2)48-15-9-13-46-53(48)66-55(63-46)50-43-26-40(31-61-54(43)69-67-50)38-24-36(28-59-29-38)33-73-16-6-7-17-73/h3-5,8-15,24-32,34,49H,6-7,16-23,33,35H2,1-2H3,(H4,61,62,63,64,65,66,67,68,69,77)/p+1.

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

N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide has a molecular weight of 1022.22 g/mol, XLogP of 7.88, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-7-[1-methyl-4-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperazin-2-yl]-2H-pyrazolo[3,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).