2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

C52H36N8O16 — CID 157096850

About 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate

2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (PubChem CID 157096850) has the molecular formula C52H36N8O16 and a molecular weight of 1028.90 g/mol. Its IUPAC name is 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

Molecular Properties

• Compound Name: 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
• PubChem CID: 157096850
• Molecular Formula: C52H36N8O16
• Molecular Weight: 1028.90 g/mol
• Exact Mass: 1028.22
• IUPAC Name: 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)n2)c1
• InChI: InChI=1S/C28H22N4O8.C24H14N4O8/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2;29-21(30)11-1-3-25-15(5-11)17-7-13(23(33)34)9-19(27-17)20-10-14(24(35)36)8-18(28-20)16-6-12(22(31)32)2-4-26-16/h5-14H,1-4H3;1-10H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
• InChIKey: AFHPTICZSCNNHQ-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 357.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.90
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?

The IUPAC name of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate (CID 157096850) is 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate.

What is the SMILES notation for 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?

The canonical SMILES for 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is COC(=O)c1ccnc(-c2cc(C(=O)OC)cc(-c3cc(C(=O)OC)cc(-c4cc(C(=O)OC)ccn4)n3)n2)c1.O=C(O)c1ccnc(-c2cc(C(=O)O)cc(-c3cc(C(=O)O)cc(-c4cc(C(=O)O)ccn4)n3)n2)c1.

What is the InChIKey of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?

The InChIKey is AFHPTICZSCNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O8.C24H14N4O8/c1-37-25(33)15-5-7-29-19(9-15)21-11-17(27(35)39-3)13-23(31-21)24-14-18(28(36)40-4)12-22(32-24)20-10-16(6-8-30-20)26(34)38-2;29-21(30)11-1-3-25-15(5-11)17-7-13(23(33)34)9-19(27-17)20-10-14(24(35)36)8-18(28-20)16-6-12(22(31)32)2-4-26-16/h5-14H,1-4H3;1-10H,(H,29,30)(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate?

2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate has a molecular weight of 1028.90 g/mol, XLogP of 6.47, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-carboxy-6-(4-carboxy-2-pyridinyl)-2-pyridinyl]-6-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;methyl 2-[4-methoxycarbonyl-6-(4-methoxycarbonyl-2-pyridinyl)-2-pyridinyl]-6-(4-methoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate is sourced from PubChem (CID 157096850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).