6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C30H46N4O6 — CID 155638398

About 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155638398) has the molecular formula C30H46N4O6 and a molecular weight of 558.72 g/mol. Its IUPAC name is 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155638398
• Molecular Formula: C30H46N4O6
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.34
• IUPAC Name: 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CC(C)CCC(c1ccccn1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1
• InChI: InChI=1S/C30H46N4O6/c1-25(2)9-10-29(27-7-3-4-11-31-27)34-14-18-39-22-20-37-16-12-33(13-17-38-21-23-40-19-15-34)24-26-6-5-8-28(32-26)30(35)36/h3-8,11,25,29H,9-10,12-24H2,1-2H3,(H,35,36)
• InChIKey: ISODIDZCBHCDOI-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 155638398) is 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CC(C)CCC(c1ccccn1)N1CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCOCCOCC1.

What is the InChIKey of 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is ISODIDZCBHCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46N4O6/c1-25(2)9-10-29(27-7-3-4-11-31-27)34-14-18-39-22-20-37-16-12-33(13-17-38-21-23-40-19-15-34)24-26-6-5-8-28(32-26)30(35)36/h3-8,11,25,29H,9-10,12-24H2,1-2H3,(H,35,36).

What are the key properties of 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 558.72 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-(4-methyl-1-pyridin-2-ylpentyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155638398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).