6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid

C56H53N7O9 — CID 90296901

About 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid

6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid (PubChem CID 90296901) has the molecular formula C56H53N7O9 and a molecular weight of 968.08 g/mol. Its IUPAC name is 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid
• PubChem CID: 90296901
• Molecular Formula: C56H53N7O9
• Molecular Weight: 968.08 g/mol
• Exact Mass: 967.39
• IUPAC Name: 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid
• SMILES: COc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OC)cc5)cc(C(=O)O)n4)CCN(Cc4cc(C#Cc5ccc(OCCCN)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1
• InChI: InChI=1S/C56H53N7O9/c1-70-48-16-10-39(11-17-48)4-7-42-30-45(58-51(33-42)54(64)65)36-61-23-24-62(37-46-31-43(34-52(59-46)55(66)67)8-5-40-12-18-49(71-2)19-13-40)26-28-63(27-25-61)38-47-32-44(35-53(60-47)56(68)69)9-6-41-14-20-50(21-15-41)72-29-3-22-57/h10-21,30-35H,3,22-29,36-38,57H2,1-2H3,(H,64,65)(H,66,67)(H,68,69)
• InChIKey: JXLPHBLPRQOYIP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 214.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	968.08
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid (CID 90296901) is 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid is COc1ccc(C#Cc2cc(CN3CCN(Cc4cc(C#Cc5ccc(OC)cc5)cc(C(=O)O)n4)CCN(Cc4cc(C#Cc5ccc(OCCCN)cc5)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)cc1.

What is the InChIKey of 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid?

The InChIKey is JXLPHBLPRQOYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53N7O9/c1-70-48-16-10-39(11-17-48)4-7-42-30-45(58-51(33-42)54(64)65)36-61-23-24-62(37-46-31-43(34-52(59-46)55(66)67)8-5-40-12-18-49(71-2)19-13-40)26-28-63(27-25-61)38-47-32-44(35-53(60-47)56(68)69)9-6-41-14-20-50(21-15-41)72-29-3-22-57/h10-21,30-35H,3,22-29,36-38,57H2,1-2H3,(H,64,65)(H,66,67)(H,68,69).

What are the key properties of 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid?

6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid has a molecular weight of 968.08 g/mol, XLogP of 5.73, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[4-[2-[4-(3-aminopropoxy)phenyl]ethynyl]-6-carboxy-2-pyridinyl]methyl]-7-[[6-carboxy-4-[2-(4-methoxyphenyl)ethynyl]-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 90296901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).