2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane

C32H35ClN4O5 — CID 178060377

About 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane

2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane (PubChem CID 178060377) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane
• PubChem CID: 178060377
• Molecular Formula: C32H35ClN4O5
• Molecular Weight: 591.11 g/mol
• Exact Mass: 590.23
• IUPAC Name: 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane
• SMILES: CC.O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OC(c4ccc(Cl)cn4)O5)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C30H29ClN4O5.C2H6/c31-20-5-7-24(32-15-20)30-39-26-3-1-2-22(28(26)40-30)18-8-11-34(12-9-18)17-27-33-23-6-4-19(29(36)37)14-25(23)35(27)16-21-10-13-38-21;1-2/h1-7,14-15,18,21,30H,8-13,16-17H2,(H,36,37);1-2H3
• InChIKey: FONTXJYMIAIOHI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.11
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane?

The IUPAC name of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane (CID 178060377) is 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane.

What is the SMILES notation for 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane?

The canonical SMILES for 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane is CC.O=C(O)c1ccc2nc(CN3CCC(c4cccc5c4OC(c4ccc(Cl)cn4)O5)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane?

The InChIKey is FONTXJYMIAIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O5.C2H6/c31-20-5-7-24(32-15-20)30-39-26-3-1-2-22(28(26)40-30)18-8-11-34(12-9-18)17-27-33-23-6-4-19(29(36)37)14-25(23)35(27)16-21-10-13-38-21;1-2/h1-7,14-15,18,21,30H,8-13,16-17H2,(H,36,37);1-2H3.

What are the key properties of 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane?

2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane has a molecular weight of 591.11 g/mol, XLogP of 6.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(5-chloro-2-pyridinyl)-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid;ethane is sourced from PubChem (CID 178060377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).