3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C56H62N10O8 — CID 165001362

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 165001362) has the molecular formula C56H62N10O8 and a molecular weight of 1003.17 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 165001362
• Molecular Formula: C56H62N10O8
• Molecular Weight: 1003.17 g/mol
• Exact Mass: 1002.48
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(n4ccc(COc5ccccc5)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CCC(n4nccc4COc4ccccc4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/2C28H31N5O4/c34-28(35)20-6-7-25-26(16-20)32(17-24-11-15-36-24)27(29-25)18-31-12-9-22(10-13-31)33-14-8-21(30-33)19-37-23-4-2-1-3-5-23;34-28(35)20-6-7-25-26(16-20)32(17-24-11-15-36-24)27(30-25)18-31-13-9-21(10-14-31)33-22(8-12-29-33)19-37-23-4-2-1-3-5-23/h1-8,14,16,22,24H,9-13,15,17-19H2,(H,34,35);1-8,12,16,21,24H,9-11,13-15,17-19H2,(H,34,35)/t2*24-/m00/s1
• InChIKey: IHJHZBFOKOPKGM-PFQWSWECSA-N
• XLogP: 8.27
• TPSA: 189.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.17
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 165001362) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(n4ccc(COc5ccccc5)n4)CC3)n(C[C@@H]3CCO3)c2c1.O=C(O)c1ccc2nc(CN3CCC(n4nccc4COc4ccccc4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is IHJHZBFOKOPKGM-PFQWSWECSA-N. The full InChI is InChI=1S/2C28H31N5O4/c34-28(35)20-6-7-25-26(16-20)32(17-24-11-15-36-24)27(29-25)18-31-12-9-22(10-13-31)33-14-8-21(30-33)19-37-23-4-2-1-3-5-23;34-28(35)20-6-7-25-26(16-20)32(17-24-11-15-36-24)27(30-25)18-31-13-9-21(10-14-31)33-22(8-12-29-33)19-37-23-4-2-1-3-5-23/h1-8,14,16,22,24H,9-13,15,17-19H2,(H,34,35);1-8,12,16,21,24H,9-11,13-15,17-19H2,(H,34,35)/t2*24-/m00/s1.

What are the key properties of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 1003.17 g/mol, XLogP of 8.27, 18 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[3-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid;3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[5-(phenoxymethyl)pyrazol-1-yl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 165001362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).