6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid

C29H42N4O6 — CID 155638397

About 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid

6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 155638397) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid
• PubChem CID: 155638397
• Molecular Formula: C29H42N4O6
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.31
• IUPAC Name: 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1cccc(CN2CCOCCOCCN(Cc3ccccn3)CCO[C@@H]3CCCC[C@H]3OCC2)n1
• InChI: InChI=1S/C29H42N4O6/c34-29(35)26-8-5-7-25(31-26)23-33-13-17-37-21-20-36-16-12-32(22-24-6-3-4-11-30-24)14-18-38-27-9-1-2-10-28(27)39-19-15-33/h3-8,11,27-28H,1-2,9-10,12-23H2,(H,34,35)/t27-,28-/m1/s1
• InChIKey: IHUIMVPPNKJMGH-VSGBNLITSA-N
• XLogP: 2.87
• TPSA: 106.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid (CID 155638397) is 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(CN2CCOCCOCCN(Cc3ccccn3)CCO[C@@H]3CCCC[C@H]3OCC2)n1.

What is the InChIKey of 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

The InChIKey is IHUIMVPPNKJMGH-VSGBNLITSA-N. The full InChI is InChI=1S/C29H42N4O6/c34-29(35)26-8-5-7-25(31-26)23-33-13-17-37-21-20-36-16-12-32(22-24-6-3-4-11-30-24)14-18-38-27-9-1-2-10-28(27)39-19-15-33/h3-8,11,27-28H,1-2,9-10,12-23H2,(H,34,35)/t27-,28-/m1/s1.

What are the key properties of 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid?

6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 542.68 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,18R)-14-(pyridin-2-ylmethyl)-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.4.0]docosan-5-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155638397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).