methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C32H33N5O5 — CID 163230717

About methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 163230717) has the molecular formula C32H33N5O5 and a molecular weight of 567.65 g/mol. Its IUPAC name is methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 163230717
• Molecular Formula: C32H33N5O5
• Molecular Weight: 567.65 g/mol
• Exact Mass: 567.25
• IUPAC Name: methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5noc6ccccc56)n4)CC3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H33N5O5/c1-39-32(38)22-9-10-26-28(17-22)37(18-23-13-16-40-23)30(33-26)19-36-14-11-21(12-15-36)25-6-4-8-31(34-25)41-20-27-24-5-2-3-7-29(24)42-35-27/h2-10,17,21,23H,11-16,18-20H2,1H3/t23-/m0/s1
• InChIKey: DKHRDUVQFBZFNB-QHCPKHFHSA-N
• XLogP: 5.11
• TPSA: 104.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.65
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 163230717) is methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCC(c4cccc(OCc5noc6ccccc56)n4)CC3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The InChIKey is DKHRDUVQFBZFNB-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H33N5O5/c1-39-32(38)22-9-10-26-28(17-22)37(18-23-13-16-40-23)30(33-26)19-36-14-11-21(12-15-36)25-6-4-8-31(34-25)41-20-27-24-5-2-3-7-29(24)42-35-27/h2-10,17,21,23H,11-16,18-20H2,1H3/t23-/m0/s1.

What are the key properties of methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 567.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 163230717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).