[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate

C50H66ClN3O9Si — CID 140811248

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 140811248) has the molecular formula C50H66ClN3O9Si and a molecular weight of 916.63 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 140811248
• Molecular Formula: C50H66ClN3O9Si
• Molecular Weight: 916.63 g/mol
• Exact Mass: 915.43
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate
• SMILES: COc1cc(OCC(=O)OCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1CNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C50H66ClN3O9Si/c1-49(2,3)64(5,6)63-43(37-15-17-40(55)47-38(37)16-18-45(56)53-47)30-52-29-35-27-39(51)42(28-41(35)59-4)61-32-46(57)60-25-11-13-33-12-10-14-36(26-33)50(21-8-7-9-22-50)48(58)62-44-31-54-23-19-34(44)20-24-54/h10,12,14-18,26-28,34,43-44,52,55H,7-9,11,13,19-25,29-32H2,1-6H3,(H,53,56)/t43-,44-/m0/s1
• InChIKey: PWKUGEHKRUYTBB-CXNSMIOJSA-N
• XLogP: 9.14
• TPSA: 148.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.63
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate (CID 140811248) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate is COc1cc(OCC(=O)OCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1CNC[C@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is PWKUGEHKRUYTBB-CXNSMIOJSA-N. The full InChI is InChI=1S/C50H66ClN3O9Si/c1-49(2,3)64(5,6)63-43(37-15-17-40(55)47-38(37)16-18-45(56)53-47)30-52-29-35-27-39(51)42(28-41(35)59-4)61-32-46(57)60-25-11-13-33-12-10-14-36(26-33)50(21-8-7-9-22-50)48(58)62-44-31-54-23-19-34(44)20-24-54/h10,12,14-18,26-28,34,43-44,52,55H,7-9,11,13,19-25,29-32H2,1-6H3,(H,53,56)/t43-,44-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 916.63 g/mol, XLogP of 9.14, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[2-[4-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-2-chloro-5-methoxyphenoxy]acetyl]oxypropyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 140811248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).