2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid

C32H35N5O5 — CID 167021202

About 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 167021202) has the molecular formula C32H35N5O5 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 167021202
• Molecular Formula: C32H35N5O5
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.26
• IUPAC Name: 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: CCCOCCn1c(CN2CCC(c3cccc(OCc4noc5ccccc45)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C32H35N5O5/c1-2-17-40-18-16-37-28-19-23(32(38)39)10-11-26(28)33-30(37)20-36-14-12-22(13-15-36)25-7-5-9-31(34-25)41-21-27-24-6-3-4-8-29(24)42-35-27/h3-11,19,22H,2,12-18,20-21H2,1H3,(H,38,39)
• InChIKey: UGYWQKAXFQYVRB-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 115.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid (CID 167021202) is 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid is CCCOCCn1c(CN2CCC(c3cccc(OCc4noc5ccccc45)n3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is UGYWQKAXFQYVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O5/c1-2-17-40-18-16-37-28-19-23(32(38)39)10-11-26(28)33-30(37)20-36-14-12-22(13-15-36)25-7-5-9-31(34-25)41-21-27-24-6-3-4-8-29(24)42-35-27/h3-11,19,22H,2,12-18,20-21H2,1H3,(H,38,39).

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

2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 569.66 g/mol, XLogP of 5.66, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(1,2-benzoxazol-3-ylmethoxy)-2-pyridinyl]piperidin-1-yl]methyl]-3-(2-propoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167021202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).