2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H39N5O5 — CID 162737902

About 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737902) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737902
• Molecular Formula: C31H39N5O5
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.30
• IUPAC Name: 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCC5CCC6(CC5)COC6)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H39N5O5/c37-30(38)23-4-5-25-26(16-23)36(17-24-8-15-40-24)28(32-25)18-34-11-13-35(14-12-34)27-2-1-3-29(33-27)41-19-22-6-9-31(10-7-22)20-39-21-31/h1-5,16,22,24H,6-15,17-21H2,(H,37,38)/t24-/m0/s1
• InChIKey: QKEVHPBZYYMSDC-DEOSSOPVSA-N
• XLogP: 3.83
• TPSA: 102.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737902) is 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCC5CCC6(CC5)COC6)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is QKEVHPBZYYMSDC-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39N5O5/c37-30(38)23-4-5-25-26(16-23)36(17-24-8-15-40-24)28(32-25)18-34-11-13-35(14-12-34)27-2-1-3-29(33-27)41-19-22-6-9-31(10-7-22)20-39-21-31/h1-5,16,22,24H,6-15,17-21H2,(H,37,38)/t24-/m0/s1.

What are the key properties of 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(2-oxaspiro[3.5]nonan-7-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).