1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole

C₃₀H₃₂N₆O₃ — CID 118009777

About 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole

1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole (PubChem CID 118009777) has the molecular formula C₃₀H₃₂N₆O₃ and a molecular weight of 524.63 g/mol. Its IUPAC name is 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole.

Molecular Properties

• Compound Name: 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole
• PubChem CID: 118009777
• Molecular Formula: C₃₀H₃₂N₆O₃
• Molecular Weight: 524.63 g/mol
• Exact Mass: 524.25
• IUPAC Name: 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole
• SMILES: COc1ccc(COc2ccc(Cn3cnc4cc(-c5cnn(C6CCNCC6)c5)ccc43)cc2OC)cn1
• InChI: InChI=1S/C30H32N6O3/c1-37-29-13-21(3-7-28(29)39-19-22-4-8-30(38-2)32-15-22)17-35-20-33-26-14-23(5-6-27(26)35)24-16-34-36(18-24)25-9-11-31-12-10-25/h3-8,13-16,18,20,25,31H,9-12,17,19H2,1-2H3
• InChIKey: OZFHIGAKHHLPEF-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 88.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole?

The IUPAC name of 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole (CID 118009777) is 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole.

What is the SMILES notation for 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole?

The canonical SMILES for 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole is COc1ccc(COc2ccc(Cn3cnc4cc(-c5cnn(C6CCNCC6)c5)ccc43)cc2OC)cn1.

What is the InChIKey of 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole?

The InChIKey is OZFHIGAKHHLPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-37-29-13-21(3-7-28(29)39-19-22-4-8-30(38-2)32-15-22)17-35-20-33-26-14-23(5-6-27(26)35)24-16-34-36(18-24)25-9-11-31-12-10-25/h3-8,13-16,18,20,25,31H,9-12,17,19H2,1-2H3.

What are the key properties of 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole?

1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole has a molecular weight of 524.63 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118009777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118009777 — identifiers, structure, computed properties (public domain)

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