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

C27H35N7O4 — CID 164708964

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

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 164708964) has the molecular formula C27H35N7O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 164708964
• Molecular Formula: C27H35N7O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.28
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCN5CCNCC5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C27H35N7O4/c35-27(36)20-4-5-22-23(16-20)34(17-21-6-15-37-21)25(29-22)18-31-11-13-33(14-12-31)24-2-1-3-26(30-24)38-19-32-9-7-28-8-10-32/h1-5,16,21,28H,6-15,17-19H2,(H,35,36)/t21-/m0/s1
• InChIKey: JUGCWCXQFZJBHP-NRFANRHFSA-N
• XLogP: 1.48
• TPSA: 108.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 164708964) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-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-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCN(c4cccc(OCN5CCNCC5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is JUGCWCXQFZJBHP-NRFANRHFSA-N. The full InChI is InChI=1S/C27H35N7O4/c35-27(36)20-4-5-22-23(16-20)34(17-21-6-15-37-21)25(29-22)18-31-11-13-33(14-12-31)24-2-1-3-26(30-24)38-19-32-9-7-28-8-10-32/h1-5,16,21,28H,6-15,17-19H2,(H,35,36)/t21-/m0/s1.

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

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 521.62 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 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-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 164708964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).