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

C44H48N4O7 — CID 10234086

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

methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate (PubChem CID 10234086) has the molecular formula C44H48N4O7 and a molecular weight of 744.89 g/mol. Its IUPAC name is methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate
• PubChem CID: 10234086
• Molecular Formula: C44H48N4O7
• Molecular Weight: 744.89 g/mol
• Exact Mass: 744.35
• IUPAC Name: methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate
• SMILES: COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
• InChI: InChI=1S/C44H48N4O7/c1-52-37-26-33(27-38(53-2)40(37)54-3)42(50)47-25-21-44(29-47,34-10-6-5-7-11-34)20-24-46-22-18-31(19-23-46)39(49)41-45-35-12-8-9-13-36(35)48(41)28-30-14-16-32(17-15-30)43(51)55-4/h5-17,26-27,31H,18-25,28-29H2,1-4H3
• InChIKey: WYLMUYOKAITMJI-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 112.43 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.89
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate (CID 10234086) is methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccccc5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1.

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

The InChIKey is WYLMUYOKAITMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48N4O7/c1-52-37-26-33(27-38(53-2)40(37)54-3)42(50)47-25-21-44(29-47,34-10-6-5-7-11-34)20-24-46-22-18-31(19-23-46)39(49)41-45-35-12-8-9-13-36(35)48(41)28-30-14-16-32(17-15-30)43(51)55-4/h5-17,26-27,31H,18-25,28-29H2,1-4H3.

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

methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate has a molecular weight of 744.89 g/mol, XLogP of 6.67, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-[1-[2-[3-phenyl-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-3-yl]ethyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10234086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).