3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C31H32N6O5 — CID 167388829

About 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167388829) has the molecular formula C31H32N6O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167388829
• Molecular Formula: C31H32N6O5
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(CN5Cc6ccccc6C5=O)n4)CC3)n(CC3CCO3)c2n1
• InChI: InChI=1S/C31H32N6O5/c38-30-24-6-2-1-4-20(24)16-36(30)17-21-5-3-7-28(32-21)42-22-10-13-35(14-11-22)19-27-33-25-8-9-26(31(39)40)34-29(25)37(27)18-23-12-15-41-23/h1-9,22-23H,10-19H2,(H,39,40)
• InChIKey: URDYLLQKTOWMND-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167388829) is 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(CN5Cc6ccccc6C5=O)n4)CC3)n(CC3CCO3)c2n1.

What is the InChIKey of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is URDYLLQKTOWMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5/c38-30-24-6-2-1-4-20(24)16-36(30)17-21-5-3-7-28(32-21)42-22-10-13-35(14-11-22)19-27-33-25-8-9-26(31(39)40)34-29(25)37(27)18-23-12-15-41-23/h1-9,22-23H,10-19H2,(H,39,40).

What are the key properties of 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 568.63 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(oxetan-2-ylmethyl)-2-[[4-[[6-[(3-oxo-1H-isoindol-2-yl)methyl]-2-pyridinyl]oxy]piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167388829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).