6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid

C48H56N6O11 — CID 139550993

About 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid

6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid (PubChem CID 139550993) has the molecular formula C48H56N6O11 and a molecular weight of 893.01 g/mol. Its IUPAC name is 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid
• PubChem CID: 139550993
• Molecular Formula: C48H56N6O11
• Molecular Weight: 893.01 g/mol
• Exact Mass: 892.40
• IUPAC Name: 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid
• SMILES: COCCOCCOCCOc1ccc(-c2cc(CN3CCN(CC(=O)O)Cc4cccc(n4)CN(Cc4cc(-c5ccc(O)cc5C)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)c(C)c1
• InChI: InChI=1S/C48H56N6O11/c1-32-21-40(55)7-9-42(32)34-24-39(51-45(25-34)48(60)61)30-53-13-11-52(12-14-54(31-46(56)57)28-37-6-4-5-36(27-53)49-37)29-38-23-35(26-44(50-38)47(58)59)43-10-8-41(22-33(43)2)65-20-19-64-18-17-63-16-15-62-3/h4-10,21-26,55H,11-20,27-31H2,1-3H3,(H,56,57)(H,58,59)(H,60,61)
• InChIKey: OSIMDTPCCXEBGW-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 217.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.01
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid?

The IUPAC name of 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid (CID 139550993) is 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid is COCCOCCOCCOc1ccc(-c2cc(CN3CCN(CC(=O)O)Cc4cccc(n4)CN(Cc4cc(-c5ccc(O)cc5C)cc(C(=O)O)n4)CC3)nc(C(=O)O)c2)c(C)c1.

What is the InChIKey of 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid?

The InChIKey is OSIMDTPCCXEBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56N6O11/c1-32-21-40(55)7-9-42(32)34-24-39(51-45(25-34)48(60)61)30-53-13-11-52(12-14-54(31-46(56)57)28-37-6-4-5-36(27-53)49-37)29-38-23-35(26-44(50-38)47(58)59)43-10-8-41(22-33(43)2)65-20-19-64-18-17-63-16-15-62-3/h4-10,21-26,55H,11-20,27-31H2,1-3H3,(H,56,57)(H,58,59)(H,60,61).

What are the key properties of 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid?

6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid has a molecular weight of 893.01 g/mol, XLogP of 5.39, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[6-[[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-3-yl]methyl]-4-(4-hydroxy-2-methylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 139550993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).