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

C27H38N4O8 — CID 155721211

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

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155721211) has the molecular formula C27H38N4O8 and a molecular weight of 546.62 g/mol. Its IUPAC name is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155721211
• Molecular Formula: C27H38N4O8
• Molecular Weight: 546.62 g/mol
• Exact Mass: 546.27
• IUPAC Name: 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CC1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCO1
• InChI: InChI=1S/C27H38N4O8/c1-21-20-38-14-10-30(18-22-4-2-6-24(28-22)26(32)33)8-12-36-16-17-37-13-9-31(11-15-39-21)19-23-5-3-7-25(29-23)27(34)35/h2-7,21H,8-20H2,1H3,(H,32,33)(H,34,35)
• InChIKey: LBZKYPJHJPTUOZ-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.62
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 155721211) is 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CC1COCCN(Cc2cccc(C(=O)O)n2)CCOCCOCCN(Cc2cccc(C(=O)O)n2)CCO1.

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

The InChIKey is LBZKYPJHJPTUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N4O8/c1-21-20-38-14-10-30(18-22-4-2-6-24(28-22)26(32)33)8-12-36-16-17-37-13-9-31(11-15-39-21)19-23-5-3-7-25(29-23)27(34)35/h2-7,21H,8-20H2,1H3,(H,32,33)(H,34,35).

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

6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 546.62 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[(6-carboxy-2-pyridinyl)methyl]-2-methyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155721211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).