4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide

C88H87N19O8+2 — CID 91026836

About 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide

4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 91026836) has the molecular formula C88H87N19O8+2 and a molecular weight of 1538.79 g/mol. Its IUPAC name is 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 91026836
• Molecular Formula: C88H87N19O8+2
• Molecular Weight: 1538.79 g/mol
• Exact Mass: 1537.70
• IUPAC Name: 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COCCN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(C(=O)N5CCCC([n+]6c(Nc7ccc(C(=O)N8CCOCC8)cc7)nc7c(-c8ccc(C(=O)NCc9ccccn9)cc8)cccn76)C5)cc4)cccn3[n+]2C2CCCN(C(=O)c3ccc(-c4cccn5nc(Nc6ccc(C(=O)NCC7CC7)cc6)nc45)cc3)C2)cc1
• InChI: InChI=1S/C88H85N19O8/c1-99(48-51-114-2)82(110)64-32-38-69(39-33-64)93-87-97-79-76(15-9-47-105(79)106(87)72-11-5-43-101(56-72)84(112)65-26-20-59(21-27-65)74-13-7-45-103-77(74)95-86(98-103)92-68-36-30-63(31-37-68)80(108)90-54-58-16-17-58)61-22-28-66(29-23-61)85(113)102-44-6-12-73(57-102)107-88(94-70-40-34-67(35-41-70)83(111)100-49-52-115-53-50-100)96-78-75(14-8-46-104(78)107)60-18-24-62(25-19-60)81(109)91-55-71-10-3-4-42-89-71/h3-4,7-10,13-15,18-42,45-47,58,72-73H,5-6,11-12,16-17,43-44,48-57H2,1-2H3,(H3,90,91,92,98,108,109)/p+2
• InChIKey: WMBZGWGEPKHAJL-UHFFFAOYSA-P
• XLogP: 11.44
• TPSA: 279.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.79
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide (CID 91026836) is 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide is COCCN(C)C(=O)c1ccc(Nc2nc3c(-c4ccc(C(=O)N5CCCC([n+]6c(Nc7ccc(C(=O)N8CCOCC8)cc7)nc7c(-c8ccc(C(=O)NCc9ccccn9)cc8)cccn76)C5)cc4)cccn3[n+]2C2CCCN(C(=O)c3ccc(-c4cccn5nc(Nc6ccc(C(=O)NCC7CC7)cc6)nc45)cc3)C2)cc1.

What is the InChIKey of 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is WMBZGWGEPKHAJL-UHFFFAOYSA-P. The full InChI is InChI=1S/C88H85N19O8/c1-99(48-51-114-2)82(110)64-32-38-69(39-33-64)93-87-97-79-76(15-9-47-105(79)106(87)72-11-5-43-101(56-72)84(112)65-26-20-59(21-27-65)74-13-7-45-103-77(74)95-86(98-103)92-68-36-30-63(31-37-68)80(108)90-54-58-16-17-58)61-22-28-66(29-23-61)85(113)102-44-6-12-73(57-102)107-88(94-70-40-34-67(35-41-70)83(111)100-49-52-115-53-50-100)96-78-75(14-8-46-104(78)107)60-18-24-62(25-19-60)81(109)91-55-71-10-3-4-42-89-71/h3-4,7-10,13-15,18-42,45-47,58,72-73H,5-6,11-12,16-17,43-44,48-57H2,1-2H3,(H3,90,91,92,98,108,109)/p+2.

What are the key properties of 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide?

4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 1538.79 g/mol, XLogP of 11.44, 24 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[1-[4-[3-[1-[4-[2-[4-(cyclopropylmethylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]benzoyl]piperidin-3-yl]-2-[4-[2-methoxyethyl(methyl)carbamoyl]anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]benzoyl]piperidin-3-yl]-2-[4-(morpholine-4-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-8-yl]-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 91026836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).