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

C28H43N5O6 — CID 155745292

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

4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155745292) has the molecular formula C28H43N5O6 and a molecular weight of 545.68 g/mol. Its IUPAC name is 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155745292
• Molecular Formula: C28H43N5O6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.32
• IUPAC Name: 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CCNc1cc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCOCCOCC2)nc(C(=O)O)c1
• InChI: InChI=1S/C28H43N5O6/c1-3-29-25-19-26(31-27(20-25)28(34)35)22-33-9-13-38-17-15-36-11-7-32(8-12-37-16-18-39-14-10-33)21-24-6-4-5-23(2)30-24/h4-6,19-20H,3,7-18,21-22H2,1-2H3,(H,29,31)(H,34,35)
• InChIKey: PSHAPQMNQWBARH-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 155745292) is 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

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

The canonical SMILES for 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CCNc1cc(CN2CCOCCOCCN(Cc3cccc(C)n3)CCOCCOCC2)nc(C(=O)O)c1.

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

The InChIKey is PSHAPQMNQWBARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O6/c1-3-29-25-19-26(31-27(20-25)28(34)35)22-33-9-13-38-17-15-36-11-7-32(8-12-37-16-18-39-14-10-33)21-24-6-4-5-23(2)30-24/h4-6,19-20H,3,7-18,21-22H2,1-2H3,(H,29,31)(H,34,35).

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

4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 545.68 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(ethylamino)-6-[[16-[(6-methyl-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155745292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).