[4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate

C41H44N4O7 — CID 18333252

About [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate

[4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 18333252) has the molecular formula C41H44N4O7 and a molecular weight of 704.82 g/mol. Its IUPAC name is [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
• PubChem CID: 18333252
• Molecular Formula: C41H44N4O7
• Molecular Weight: 704.82 g/mol
• Exact Mass: 704.32
• IUPAC Name: [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate
• SMILES: COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC(C)=O
• InChI: InChI=1S/C41H44N4O7/c1-28(46)52-38-35(49-2)24-30(25-36(38)50-3)40(48)44-22-18-41(27-44,31-10-5-4-6-11-31)17-21-43-19-15-29(16-20-43)37(47)39-42-33-13-7-8-14-34(33)45(39)26-32-12-9-23-51-32/h4-14,23-25,29H,15-22,26-27H2,1-3H3
• InChIKey: QYZDXJURDRWNOF-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 116.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.82
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

The IUPAC name of [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate (CID 18333252) is [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate.

What is the SMILES notation for [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

The canonical SMILES for [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate is COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccco4)CC3)(c3ccccc3)C2)cc(OC)c1OC(C)=O.

What is the InChIKey of [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

The InChIKey is QYZDXJURDRWNOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N4O7/c1-28(46)52-38-35(49-2)24-30(25-36(38)50-3)40(48)44-22-18-41(27-44,31-10-5-4-6-11-31)17-21-43-19-15-29(16-20-43)37(47)39-42-33-13-7-8-14-34(33)45(39)26-32-12-9-23-51-32/h4-14,23-25,29H,15-22,26-27H2,1-3H3.

What are the key properties of [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate?

[4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 704.82 g/mol, XLogP of 6.39, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[2-[4-[1-(furan-2-ylmethyl)benzimidazole-2-carbonyl]piperidin-1-yl]ethyl]-3-phenylpyrrolidine-1-carbonyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 18333252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).