6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C55H70N6O14 — CID 155767596

About 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 155767596) has the molecular formula C55H70N6O14 and a molecular weight of 1039.19 g/mol. Its IUPAC name is 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 155767596
• Molecular Formula: C55H70N6O14
• Molecular Weight: 1039.19 g/mol
• Exact Mass: 1038.50
• IUPAC Name: 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: COCCOCCOCCOc1ccc(-c2cc(CN3CCN(CC(=O)O)Cc4cccc(n4)CN(Cc4cc(-c5ccc(OCCOCCOCCOC)cc5C)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)c(C)c1
• InChI: InChI=1S/C55H70N6O14/c1-39-28-47(74-26-24-72-22-20-70-18-16-68-3)8-10-49(39)41-30-45(57-51(32-41)54(64)65)36-59-12-14-60(34-43-6-5-7-44(56-43)35-61(15-13-59)38-53(62)63)37-46-31-42(33-52(58-46)55(66)67)50-11-9-48(29-40(50)2)75-27-25-73-23-21-71-19-17-69-4/h5-11,28-33H,12-27,34-38H2,1-4H3,(H,62,63)(H,64,65)(H,66,67)
• InChIKey: NCOWTUOKEFDMGJ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 234.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.19
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 155767596) is 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is COCCOCCOCCOc1ccc(-c2cc(CN3CCN(CC(=O)O)Cc4cccc(n4)CN(Cc4cc(-c5ccc(OCCOCCOCCOC)cc5C)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)c(C)c1.

What is the InChIKey of 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is NCOWTUOKEFDMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H70N6O14/c1-39-28-47(74-26-24-72-22-20-70-18-16-68-3)8-10-49(39)41-30-45(57-51(32-41)54(64)65)36-59-12-14-60(34-43-6-5-7-44(56-43)35-61(15-13-59)38-53(62)63)37-46-31-42(33-52(58-46)55(66)67)50-11-9-48(29-40(50)2)75-27-25-73-23-21-71-19-17-69-4/h5-11,28-33H,12-27,34-38H2,1-4H3,(H,62,63)(H,64,65)(H,66,67).

What are the key properties of 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1039.19 g/mol, XLogP of 5.74, 30 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[[6-carboxy-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]-2-pyridinyl]methyl]-9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]methyl]-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155767596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).