methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate

C46H52N4O8 — CID 10190842

About methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate

methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate (PubChem CID 10190842) has the molecular formula C46H52N4O8 and a molecular weight of 788.94 g/mol. Its IUPAC name is methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate.

Molecular Properties

• Compound Name: methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate
• PubChem CID: 10190842
• Molecular Formula: C46H52N4O8
• Molecular Weight: 788.94 g/mol
• Exact Mass: 788.38
• IUPAC Name: methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate
• SMILES: COC(=O)c1ccccc1OCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
• InChI: InChI=1S/C46H52N4O8/c1-54-39-29-33(30-40(55-2)42(39)56-3)44(52)49-27-22-46(31-49,34-13-6-5-7-14-34)21-26-48-24-19-32(20-25-48)41(51)43-47-36-16-9-10-17-37(36)50(43)23-12-28-58-38-18-11-8-15-35(38)45(53)57-4/h5-11,13-18,29-30,32H,12,19-28,31H2,1-4H3
• InChIKey: ZFPPUHTZTYNOKP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 121.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.94
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate?

The IUPAC name of methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate (CID 10190842) is methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate.

What is the SMILES notation for methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate?

The canonical SMILES for methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate is COC(=O)c1ccccc1OCCCn1c(C(=O)C2CCN(CCC3(c4ccccc4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21.

What is the InChIKey of methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate?

The InChIKey is ZFPPUHTZTYNOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N4O8/c1-54-39-29-33(30-40(55-2)42(39)56-3)44(52)49-27-22-46(31-49,34-13-6-5-7-14-34)21-26-48-24-19-32(20-25-48)41(51)43-47-36-16-9-10-17-37(36)50(43)23-12-28-58-38-18-11-8-15-35(38)45(53)57-4/h5-11,13-18,29-30,32H,12,19-28,31H2,1-4H3.

What are the key properties of methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate?

methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate has a molecular weight of 788.94 g/mol, XLogP of 7.09, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]propoxy]benzoate is sourced from PubChem (CID 10190842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).