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

C56H43N14O3+ — CID 137158357

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

N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (PubChem CID 137158357) has the molecular formula C56H43N14O3+ and a molecular weight of 960.06 g/mol. Its IUPAC name is N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

Molecular Properties

• Compound Name: N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• PubChem CID: 137158357
• Molecular Formula: C56H43N14O3+
• Molecular Weight: 960.06 g/mol
• Exact Mass: 959.36
• IUPAC Name: N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide
• SMILES: [H]/N=C(/c1nc2c(-c3coc(-[n+]4cc(-c5cncc(NC(=O)c6ccccc6)c5)cc5c(-c6nc7c(-c8ccoc8)cccc7[nH]6)n[nH]c54)c3)cccc2[nH]1)c1cc(-c2cncc(CN3CCCC3)c2)cnc1N
• InChI: InChI=1S/C56H42N14O3/c57-48(43-20-37(26-61-52(43)58)35-18-32(23-59-24-35)28-69-15-4-5-16-69)53-63-45-12-7-11-42(50(45)65-53)39-22-47(73-31-39)70-29-38(36-19-40(27-60-25-36)62-56(71)33-8-2-1-3-9-33)21-44-51(67-68-55(44)70)54-64-46-13-6-10-41(49(46)66-54)34-14-17-72-30-34/h1-3,6-14,17-27,29-31H,4-5,15-16,28H2,(H6,57,58,61,62,63,64,65,66,67,71)/p+1
• InChIKey: JSOQLXVRCYALSR-UHFFFAOYSA-O
• XLogP: 10.14
• TPSA: 237.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	960.06
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide (CID 137158357) is N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide.

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

The canonical SMILES for N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is [H]/N=C(/c1nc2c(-c3coc(-[n+]4cc(-c5cncc(NC(=O)c6ccccc6)c5)cc5c(-c6nc7c(-c8ccoc8)cccc7[nH]6)n[nH]c54)c3)cccc2[nH]1)c1cc(-c2cncc(CN3CCCC3)c2)cnc1N.

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

The InChIKey is JSOQLXVRCYALSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H42N14O3/c57-48(43-20-37(26-61-52(43)58)35-18-32(23-59-24-35)28-69-15-4-5-16-69)53-63-45-12-7-11-42(50(45)65-53)39-22-47(73-31-39)70-29-38(36-19-40(27-60-25-36)62-56(71)33-8-2-1-3-9-33)21-44-51(67-68-55(44)70)54-64-46-13-6-10-41(49(46)66-54)34-14-17-72-30-34/h1-3,6-14,17-27,29-31H,4-5,15-16,28H2,(H6,57,58,61,62,63,64,65,66,67,71)/p+1.

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

N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide has a molecular weight of 960.06 g/mol, XLogP of 10.14, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[4-[2-[2-amino-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]pyridine-3-carboximidoyl]-1H-benzimidazol-4-yl]furan-2-yl]-3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 137158357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).