N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

C46H44N17+ — CID 137048723

About N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine

N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (PubChem CID 137048723) has the molecular formula C46H44N17+ and a molecular weight of 834.98 g/mol. Its IUPAC name is N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• PubChem CID: 137048723
• Molecular Formula: C46H44N17+
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.40
• IUPAC Name: N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
• SMILES: CN(C)c1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCC([n+]7cc(-c8cccnc8)cc8c(-c9nc%10c(N%11CCCCC%11)cncc%10[nH]9)[nH]nc87)C6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C46H43N17/c1-60(2)32-14-28(18-48-20-32)29-15-33-39(56-58-43(33)51-19-29)44-52-36-22-50-24-38(42(36)55-44)62-13-7-9-31(26-62)63-25-30(27-8-6-10-47-17-27)16-34-40(57-59-46(34)63)45-53-35-21-49-23-37(41(35)54-45)61-11-4-3-5-12-61/h6,8,10,14-25,31H,3-5,7,9,11-13,26H2,1-2H3,(H3,49,50,51,52,53,54,55,56,57,58)/p+1
• InChIKey: PBNMNPIKCWVCRV-UHFFFAOYSA-O
• XLogP: 7.02
• TPSA: 192.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The IUPAC name of N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine (CID 137048723) is N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine.

What is the SMILES notation for N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The canonical SMILES for N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is CN(C)c1cncc(-c2cnc3n[nH]c(-c4nc5c(N6CCCC([n+]7cc(-c8cccnc8)cc8c(-c9nc%10c(N%11CCCCC%11)cncc%10[nH]9)[nH]nc87)C6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

The InChIKey is PBNMNPIKCWVCRV-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H43N17/c1-60(2)32-14-28(18-48-20-32)29-15-33-39(56-58-43(33)51-19-29)44-52-36-22-50-24-38(42(36)55-44)62-13-7-9-31(26-62)63-25-30(27-8-6-10-47-17-27)16-34-40(57-59-46(34)63)45-53-35-21-49-23-37(41(35)54-45)61-11-4-3-5-12-61/h6,8,10,14-25,31H,3-5,7,9,11-13,26H2,1-2H3,(H3,49,50,51,52,53,54,55,56,57,58)/p+1.

What are the key properties of N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine?

N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine has a molecular weight of 834.98 g/mol, XLogP of 7.02, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-5-[3-[7-[3-[3-(7-piperidin-1-yl-3H-imidazo[4,5-c]pyridin-2-yl)-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridin-7-ium-7-yl]piperidin-1-yl]-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine is sourced from PubChem (CID 137048723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).