3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

C39H48N4O6 — CID 18333239

About 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one

3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 18333239) has the molecular formula C39H48N4O6 and a molecular weight of 668.84 g/mol. Its IUPAC name is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• PubChem CID: 18333239
• Molecular Formula: C39H48N4O6
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.36
• IUPAC Name: 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one
• SMILES: CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21
• InChI: InChI=1S/C39H48N4O6/c1-5-49-24-23-43-32-14-10-9-13-31(32)40-37(43)35(44)29-15-19-41(20-16-29)21-17-39(30-11-7-6-8-12-30)18-22-42(38(39)45)27-28-25-33(46-2)36(48-4)34(26-28)47-3/h6-14,25-26,29H,5,15-24,27H2,1-4H3
• InChIKey: GFOKXZAKRGTJLM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 95.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The IUPAC name of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one (CID 18333239) is 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one.

What is the SMILES notation for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The canonical SMILES for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is CCOCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(Cc4cc(OC)c(OC)c(OC)c4)C3=O)CC2)nc2ccccc21.

What is the InChIKey of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

The InChIKey is GFOKXZAKRGTJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N4O6/c1-5-49-24-23-43-32-14-10-9-13-31(32)40-37(43)35(44)29-15-19-41(20-16-29)21-17-39(30-11-7-6-8-12-30)18-22-42(38(39)45)27-28-25-33(46-2)36(48-4)34(26-28)47-3/h6-14,25-26,29H,5,15-24,27H2,1-4H3.

What are the key properties of 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one?

3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 668.84 g/mol, XLogP of 5.75, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[1-(2-ethoxyethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenyl-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 18333239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).