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

C29H44N4O8 — CID 171639395

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

6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 171639395) has the molecular formula C29H44N4O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is 6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 171639395
• Molecular Formula: C29H44N4O8
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.32
• IUPAC Name: 6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
• SMILES: CC(C)c1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(O)O)c1
• InChI: InChI=1S/C29H44N4O8/c1-22(2)23-18-25(31-27(19-23)29(36)37)21-33-8-12-40-16-14-38-10-6-32(7-11-39-15-17-41-13-9-33)20-24-4-3-5-26(30-24)28(34)35/h3-5,18-19,22,29,36-37H,6-17,20-21H2,1-2H3,(H,34,35)
• InChIKey: HJCFMJZTCNPLQN-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 146.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid (CID 171639395) is 6-[[16-[[6-(dihydroxymethyl)-4-propan-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 6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[16-[[6-(dihydroxymethyl)-4-propan-2-yl-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid is CC(C)c1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(O)O)c1.

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

The InChIKey is HJCFMJZTCNPLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N4O8/c1-22(2)23-18-25(31-27(19-23)29(36)37)21-33-8-12-40-16-14-38-10-6-32(7-11-39-15-17-41-13-9-33)20-24-4-3-5-26(30-24)28(34)35/h3-5,18-19,22,29,36-37H,6-17,20-21H2,1-2H3,(H,34,35).

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

6-[[16-[[6-(dihydroxymethyl)-4-propan-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 576.69 g/mol, XLogP of 1.67, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[16-[[6-(dihydroxymethyl)-4-propan-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 171639395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).