6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid

C53H47N7O6 — CID 121299431

About 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid

6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid (PubChem CID 121299431) has the molecular formula C53H47N7O6 and a molecular weight of 878.00 g/mol. Its IUPAC name is 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
• PubChem CID: 121299431
• Molecular Formula: C53H47N7O6
• Molecular Weight: 878.00 g/mol
• Exact Mass: 877.36
• IUPAC Name: 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
• SMILES: COC(=O)c1cc(C#Cc2ccccc2)cc(CN2CCN(Cc3cc(C#Cc4ccccc4)cc(C(=O)O)n3)CCN(Cc3cc(C#Cc4cccc(N)c4)cc(C(=O)OC)n3)CC2)n1
• InChI: InChI=1S/C53H47N7O6/c1-65-52(63)49-33-42(20-17-39-12-7-4-8-13-39)30-46(56-49)36-59-24-22-58(35-45-29-41(32-48(55-45)51(61)62)19-16-38-10-5-3-6-11-38)23-25-60(27-26-59)37-47-31-43(34-50(57-47)53(64)66-2)21-18-40-14-9-15-44(54)28-40/h3-15,28-34H,22-27,35-37,54H2,1-2H3,(H,61,62)
• InChIKey: XUAJTAGJYRGVIZ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 164.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.00
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid (CID 121299431) is 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid is COC(=O)c1cc(C#Cc2ccccc2)cc(CN2CCN(Cc3cc(C#Cc4ccccc4)cc(C(=O)O)n3)CCN(Cc3cc(C#Cc4cccc(N)c4)cc(C(=O)OC)n3)CC2)n1.

What is the InChIKey of 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid?

The InChIKey is XUAJTAGJYRGVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H47N7O6/c1-65-52(63)49-33-42(20-17-39-12-7-4-8-13-39)30-46(56-49)36-59-24-22-58(35-45-29-41(32-48(55-45)51(61)62)19-16-38-10-5-3-6-11-38)23-25-60(27-26-59)37-47-31-43(34-50(57-47)53(64)66-2)21-18-40-14-9-15-44(54)28-40/h3-15,28-34H,22-27,35-37,54H2,1-2H3,(H,61,62).

What are the key properties of 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid?

6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid has a molecular weight of 878.00 g/mol, XLogP of 5.74, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 121299431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).