3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C30H31N7O4 — CID 163230735

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163230735) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163230735
• Molecular Formula: C30H31N7O4
• Molecular Weight: 553.62 g/mol
• Exact Mass: 553.24
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cccn6ncnc56)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C30H31N7O4/c38-30(39)21-6-7-25-26(15-21)36(16-23-10-14-40-23)27(33-25)17-35-12-8-20(9-13-35)24-4-1-5-28(34-24)41-18-22-3-2-11-37-29(22)31-19-32-37/h1-7,11,15,19-20,23H,8-10,12-14,16-18H2,(H,38,39)/t23-/m0/s1
• InChIKey: WCRAHWZSDVTQAH-QHCPKHFHSA-N
• XLogP: 3.92
• TPSA: 119.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.62
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 163230735) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5cccn6ncnc56)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is WCRAHWZSDVTQAH-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H31N7O4/c38-30(39)21-6-7-25-26(15-21)36(16-23-10-14-40-23)27(33-25)17-35-12-8-20(9-13-35)24-4-1-5-28(34-24)41-18-22-3-2-11-37-29(22)31-19-32-37/h1-7,11,15,19-20,23H,8-10,12-14,16-18H2,(H,38,39)/t23-/m0/s1.

What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 553.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-([1,2,4]triazolo[1,5-a]pyridin-8-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163230735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).