4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

C31H46N4O7 — CID 148641810

About 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid

4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 148641810) has the molecular formula C31H46N4O7 and a molecular weight of 586.73 g/mol. Its IUPAC name is 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 148641810
• Molecular Formula: C31H46N4O7
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.34
• IUPAC Name: 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CC(=O)C(C)c1cccc(CN2CCOCCOCCN(Cc3cc(C)cc(C(=O)O)n3)CCOCC(C)OCC2)n1
• InChI: InChI=1S/C31H46N4O7/c1-23-18-28(33-30(19-23)31(37)38)21-34-8-12-39-16-17-40-13-9-35(11-15-42-24(2)22-41-14-10-34)20-27-6-5-7-29(32-27)25(3)26(4)36/h5-7,18-19,24-25H,8-17,20-22H2,1-4H3,(H,37,38)
• InChIKey: NKECWWYRCPGZJA-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 123.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 148641810) is 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-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-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CC(=O)C(C)c1cccc(CN2CCOCCOCCN(Cc3cc(C)cc(C(=O)O)n3)CCOCC(C)OCC2)n1.

What is the InChIKey of 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is NKECWWYRCPGZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O7/c1-23-18-28(33-30(19-23)31(37)38)21-34-8-12-39-16-17-40-13-9-35(11-15-42-24(2)22-41-14-10-34)20-27-6-5-7-29(32-27)25(3)26(4)36/h5-7,18-19,24-25H,8-17,20-22H2,1-4H3,(H,37,38).

What are the key properties of 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 586.73 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-6-[[2-methyl-16-[[6-(3-oxobutan-2-yl)-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 148641810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).