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

C34H36N4O6 — CID 175587706

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

2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175587706) has the molecular formula C34H36N4O6 and a molecular weight of 596.68 g/mol. Its IUPAC name is 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175587706
• Molecular Formula: C34H36N4O6
• Molecular Weight: 596.68 g/mol
• Exact Mass: 596.26
• IUPAC Name: 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C#N)ccc1COc1cccc(C2CCN(Cc3nc4c(OC)cc(C(=O)O)cc4n3CC3CCO3)CC2)c1
• InChI: InChI=1S/C34H36N4O6/c1-41-30-14-22(18-35)6-7-25(30)21-44-27-5-3-4-24(15-27)23-8-11-37(12-9-23)20-32-36-33-29(38(32)19-28-10-13-43-28)16-26(34(39)40)17-31(33)42-2/h3-7,14-17,23,28H,8-13,19-21H2,1-2H3,(H,39,40)
• InChIKey: WBPDDCVBPUWTNI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 119.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175587706) is 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1cc(C#N)ccc1COc1cccc(C2CCN(Cc3nc4c(OC)cc(C(=O)O)cc4n3CC3CCO3)CC2)c1.

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

The InChIKey is WBPDDCVBPUWTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O6/c1-41-30-14-22(18-35)6-7-25(30)21-44-27-5-3-4-24(15-27)23-8-11-37(12-9-23)20-32-36-33-29(38(32)19-28-10-13-43-28)16-26(34(39)40)17-31(33)42-2/h3-7,14-17,23,28H,8-13,19-21H2,1-2H3,(H,39,40).

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

2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 596.68 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-cyano-2-methoxyphenyl)methoxy]phenyl]piperidin-1-yl]methyl]-7-methoxy-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175587706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).