methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C54H74F4N8O13 — CID 176953750

About methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 176953750) has the molecular formula C54H74F4N8O13 and a molecular weight of 1119.22 g/mol. Its IUPAC name is methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• PubChem CID: 176953750
• Molecular Formula: C54H74F4N8O13
• Molecular Weight: 1119.22 g/mol
• Exact Mass: 1118.53
• IUPAC Name: methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
• SMILES: COC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)c2cccc(F)c2)C1
• InChI: InChI=1S/C54H74F4N8O13/c1-38-59-49-36-63(54(69)70-2)12-9-50(49)66(38)45-33-43-6-7-44(34-45)65(43)13-8-48(39-4-3-5-40(55)30-39)60-51(67)10-15-71-18-21-74-26-27-77-28-29-78-37-42-35-64(62-61-42)14-17-73-20-23-76-25-24-75-22-19-72-16-11-52(68)79-53-46(57)31-41(56)32-47(53)58/h3-5,30-32,35,43-45,48H,6-29,33-34,36-37H2,1-2H3,(H,60,67)/t43?,44?,45?,48-/m0/s1
• InChIKey: MMBDXYDZRJHZER-APJQEDJESA-N
• XLogP: 5.60
• TPSA: 210.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 36
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1119.22
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The IUPAC name of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 176953750) is methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

What is the SMILES notation for methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The canonical SMILES for methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)N1CCc2c(nc(C)n2C2CC3CCC(C2)N3CC[C@H](NC(=O)CCOCCOCCOCCOCc2cn(CCOCCOCCOCCOCCC(=O)Oc3c(F)cc(F)cc3F)nn2)c2cccc(F)c2)C1.

What is the InChIKey of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

The InChIKey is MMBDXYDZRJHZER-APJQEDJESA-N. The full InChI is InChI=1S/C54H74F4N8O13/c1-38-59-49-36-63(54(69)70-2)12-9-50(49)66(38)45-33-43-6-7-44(34-45)65(43)13-8-48(39-4-3-5-40(55)30-39)60-51(67)10-15-71-18-21-74-26-27-77-28-29-78-37-42-35-64(62-61-42)14-17-73-20-23-76-25-24-75-22-19-72-16-11-52(68)79-53-46(57)31-41(56)32-47(53)58/h3-5,30-32,35,43-45,48H,6-29,33-34,36-37H2,1-2H3,(H,60,67)/t43?,44?,45?,48-/m0/s1.

What are the key properties of methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?

methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 1119.22 g/mol, XLogP of 5.60, 36 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[8-[(3S)-3-(3-fluorophenyl)-3-[3-[2-[2-[2-[[1-[2-[2-[2-[2-[3-oxo-3-(2,4,6-trifluorophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propyl]-8-azabicyclo[3.2.1]octan-3-yl]-2-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 176953750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).