methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

C35H38N4O6 — CID 175587844

About methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 175587844) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• PubChem CID: 175587844
• Molecular Formula: C35H38N4O6
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.28
• IUPAC Name: methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
• SMILES: COC(=O)c1cc(OC)c2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5OC)c4)CC3)n(CC3CCO3)c2c1
• InChI: InChI=1S/C35H38N4O6/c1-41-31-15-23(19-36)7-8-26(31)22-45-28-6-4-5-25(16-28)24-9-12-38(13-10-24)21-33-37-34-30(39(33)20-29-11-14-44-29)17-27(35(40)43-3)18-32(34)42-2/h4-8,15-18,24,29H,9-14,20-22H2,1-3H3
• InChIKey: XPNSCERAOPESOK-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 108.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate (CID 175587844) is methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1cc(OC)c2nc(CN3CCC(c4cccc(OCc5ccc(C#N)cc5OC)c4)CC3)n(CC3CCO3)c2c1.

What is the InChIKey of methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

The InChIKey is XPNSCERAOPESOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-41-31-15-23(19-36)7-8-26(31)22-45-28-6-4-5-25(16-28)24-9-12-38(13-10-24)21-33-37-34-30(39(33)20-29-11-14-44-29)17-27(35(40)43-3)18-32(34)42-2/h4-8,15-18,24,29H,9-14,20-22H2,1-3H3.

What are the key properties of methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 175587844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).