3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C31H32N4O5 — CID 166819638

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 166819638) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 166819638
• Molecular Formula: C31H32N4O5
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccccc4)O5)CC3)n(C[C@@H]3CCO3)c2n1
• InChI: InChI=1S/C31H32N4O5/c36-31(37)25-10-9-24-30(33-25)35(17-22-13-16-38-22)28(32-24)18-34-14-11-20(12-15-34)23-7-4-8-26-29(23)39-19-27(40-26)21-5-2-1-3-6-21/h1-10,20,22,27H,11-19H2,(H,36,37)/t22-,27?/m0/s1
• InChIKey: MQNGSDORMDAODE-YMQLSTQVSA-N
• XLogP: 4.81
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 166819638) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OCC(c4ccccc4)O5)CC3)n(C[C@@H]3CCO3)c2n1.

What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is MQNGSDORMDAODE-YMQLSTQVSA-N. The full InChI is InChI=1S/C31H32N4O5/c36-31(37)25-10-9-24-30(33-25)35(17-22-13-16-38-22)28(32-24)18-34-14-11-20(12-15-34)23-7-4-8-26-29(23)39-19-27(40-26)21-5-2-1-3-6-21/h1-10,20,22,27H,11-19H2,(H,36,37)/t22-,27?/m0/s1.

What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(2-phenyl-2,3-dihydro-1,4-benzodioxin-5-yl)piperidin-1-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 166819638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).