3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

C33H33N5O4 — CID 163230655

About 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 163230655) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 163230655
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6cccnc6c5)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C33H33N5O4/c39-33(40)25-8-9-28-30(18-25)38(19-26-12-16-41-26)31(35-28)20-37-14-10-24(11-15-37)27-4-1-5-32(36-27)42-21-22-6-7-23-3-2-13-34-29(23)17-22/h1-9,13,17-18,24,26H,10-12,14-16,19-21H2,(H,39,40)/t26-/m0/s1
• InChIKey: RUYNBDNDXVGBJG-SANMLTNESA-N
• XLogP: 5.43
• TPSA: 102.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	5.43
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-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 163230655) is 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-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-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc6cccnc6c5)n4)CC3)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is RUYNBDNDXVGBJG-SANMLTNESA-N. The full InChI is InChI=1S/C33H33N5O4/c39-33(40)25-8-9-28-30(18-25)38(19-26-12-16-41-26)31(35-28)20-37-14-10-24(11-15-37)27-4-1-5-32(36-27)42-21-22-6-7-23-3-2-13-34-29(23)17-22/h1-9,13,17-18,24,26H,10-12,14-16,19-21H2,(H,39,40)/t26-/m0/s1.

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

3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 563.66 g/mol, XLogP of 5.43, 9 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-(quinolin-7-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 163230655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).