6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid

C36H33N7O7 — CID 164992352

About 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 164992352) has the molecular formula C36H33N7O7 and a molecular weight of 675.70 g/mol. Its IUPAC name is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 164992352
• Molecular Formula: C36H33N7O7
• Molecular Weight: 675.70 g/mol
• Exact Mass: 675.24
• IUPAC Name: 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: C=C(O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)n2)Cc2cccc(C(=O)O)n2)n1
• InChI: InChI=1S/C36H33N7O7/c1-23(44)30-13-3-9-26(38-30)19-42(20-27-10-4-14-31(39-27)34(45)46)17-24-7-2-8-25(37-24)18-43(21-28-11-5-15-32(40-28)35(47)48)22-29-12-6-16-33(41-29)36(49)50/h2-16,44H,1,17-22H2,(H,45,46)(H,47,48)(H,49,50)
• InChIKey: HAPHPCQAFDNKQU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 203.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.70
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid (CID 164992352) is 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid is C=C(O)c1cccc(CN(Cc2cccc(CN(Cc3cccc(C(=O)O)n3)Cc3cccc(C(=O)O)n3)n2)Cc2cccc(C(=O)O)n2)n1.

What is the InChIKey of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid?

The InChIKey is HAPHPCQAFDNKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N7O7/c1-23(44)30-13-3-9-26(38-30)19-42(20-27-10-4-14-31(39-27)34(45)46)17-24-7-2-8-25(37-24)18-43(21-28-11-5-15-32(40-28)35(47)48)22-29-12-6-16-33(41-29)36(49)50/h2-16,44H,1,17-22H2,(H,45,46)(H,47,48)(H,49,50).

What are the key properties of 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid?

6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 675.70 g/mol, XLogP of 4.69, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[6-[[bis[(6-carboxy-2-pyridinyl)methyl]amino]methyl]-2-pyridinyl]methyl-[[6-(1-hydroxyethenyl)-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 164992352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).