6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid

C28H27N5O4 — CID 101450118

About 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid

6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid (PubChem CID 101450118) has the molecular formula C28H27N5O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
• PubChem CID: 101450118
• Molecular Formula: C28H27N5O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.21
• IUPAC Name: 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid
• SMILES: CCCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1
• InChI: InChI=1S/C28H27N5O4/c1-2-3-16-33(18-20-9-5-14-25(30-20)27(34)35)17-19-8-4-10-21(29-19)22-11-6-12-23(31-22)24-13-7-15-26(32-24)28(36)37/h4-15H,2-3,16-18H2,1H3,(H,34,35)(H,36,37)
• InChIKey: IGTAMKVKUKFYOB-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 129.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid (CID 101450118) is 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid is CCCCN(Cc1cccc(C(=O)O)n1)Cc1cccc(-c2cccc(-c3cccc(C(=O)O)n3)n2)n1.

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

The InChIKey is IGTAMKVKUKFYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O4/c1-2-3-16-33(18-20-9-5-14-25(30-20)27(34)35)17-19-8-4-10-21(29-19)22-11-6-12-23(31-22)24-13-7-15-26(32-24)28(36)37/h4-15H,2-3,16-18H2,1H3,(H,34,35)(H,36,37).

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

6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid has a molecular weight of 497.56 g/mol, XLogP of 4.80, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[butyl-[[6-[6-(6-carboxy-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]methyl]amino]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 101450118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).