5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate

C26H21ClN4O5-2 — CID 86713769

About 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate

5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate (PubChem CID 86713769) has the molecular formula C26H21ClN4O5-2 and a molecular weight of 504.93 g/mol. Its IUPAC name is 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
• PubChem CID: 86713769
• Molecular Formula: C26H21ClN4O5-2
• Molecular Weight: 504.93 g/mol
• Exact Mass: 504.12
• IUPAC Name: 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate
• SMILES: O=C([O-])c1cc(OCC2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc(C(=O)[O-])c1
• InChI: InChI=1S/C26H23ClN4O5/c27-19-2-3-21-22(12-19)30-24(29-21)16-1-4-23(28-13-16)31-7-5-15(6-8-31)14-36-20-10-17(25(32)33)9-18(11-20)26(34)35/h1-4,9-13,15H,5-8,14H2,(H,29,30)(H,32,33)(H,34,35)/p-2
• InChIKey: DYJRCECREWSNLL-UHFFFAOYSA-L
• XLogP: 2.30
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.93
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?

The IUPAC name of 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate (CID 86713769) is 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate.

What is the SMILES notation for 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?

The canonical SMILES for 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate is O=C([O-])c1cc(OCC2CCN(c3ccc(-c4nc5ccc(Cl)cc5[nH]4)cn3)CC2)cc(C(=O)[O-])c1.

What is the InChIKey of 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?

The InChIKey is DYJRCECREWSNLL-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H23ClN4O5/c27-19-2-3-21-22(12-19)30-24(29-21)16-1-4-23(28-13-16)31-7-5-15(6-8-31)14-36-20-10-17(25(32)33)9-18(11-20)26(34)35/h1-4,9-13,15H,5-8,14H2,(H,29,30)(H,32,33)(H,34,35)/p-2.

What are the key properties of 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate?

5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate has a molecular weight of 504.93 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[5-(6-chloro-1H-benzimidazol-2-yl)-2-pyridinyl]piperidin-4-yl]methoxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 86713769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).