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

C31H39N5O4 — CID 162737639

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

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 162737639) has the molecular formula C31H39N5O4 and a molecular weight of 545.68 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 162737639
• Molecular Formula: C31H39N5O4
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.30
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OC5CCC6(CCC6)CC5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H39N5O4/c37-30(38)22-5-6-25-26(19-22)36(20-24-9-18-39-24)28(32-25)21-34-14-16-35(17-15-34)27-3-1-4-29(33-27)40-23-7-12-31(13-8-23)10-2-11-31/h1,3-6,19,23-24H,2,7-18,20-21H2,(H,37,38)/t24-/m0/s1
• InChIKey: LAHTWUHBMSPBMF-DEOSSOPVSA-N
• XLogP: 4.73
• TPSA: 92.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	4.73
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-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 162737639) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OC5CCC6(CCC6)CC5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is LAHTWUHBMSPBMF-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H39N5O4/c37-30(38)22-5-6-25-26(19-22)36(20-24-9-18-39-24)28(32-25)21-34-14-16-35(17-15-34)27-3-1-4-29(33-27)40-23-7-12-31(13-8-23)10-2-11-31/h1,3-6,19,23-24H,2,7-18,20-21H2,(H,37,38)/t24-/m0/s1.

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

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 545.68 g/mol, XLogP of 4.73, 8 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-(6-spiro[3.5]nonan-7-yloxy-2-pyridinyl)piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 162737639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).