[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

C51H52F3N5O8 — CID 90198167

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90198167) has the molecular formula C51H52F3N5O8 and a molecular weight of 920.00 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90198167
• Molecular Formula: C51H52F3N5O8
• Molecular Weight: 920.00 g/mol
• Exact Mass: 919.38
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)N(CCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)Cc3ccc(OC(F)(F)F)cc3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C51H52F3N5O8/c52-51(53,54)67-39-16-12-33(13-17-39)30-59(25-5-24-55-29-44(61)41-18-20-43(60)48-42(41)19-21-46(62)56-48)49(63)37-14-10-34(11-15-37)32-65-40-9-4-8-38(28-40)47(36-6-2-1-3-7-36)57-50(64)66-45-31-58-26-22-35(45)23-27-58/h1-4,6-21,28,35,44-45,47,55,60-61H,5,22-27,29-32H2,(H,56,62)(H,57,64)/t44-,45+,47?/m1/s1
• InChIKey: ZGSHQOVUPDVMNV-YCTRIVIFSA-N
• XLogP: 7.98
• TPSA: 165.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.00
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90198167) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)N(CCCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)Cc3ccc(OC(F)(F)F)cc3)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The InChIKey is ZGSHQOVUPDVMNV-YCTRIVIFSA-N. The full InChI is InChI=1S/C51H52F3N5O8/c52-51(53,54)67-39-16-12-33(13-17-39)30-59(25-5-24-55-29-44(61)41-18-20-43(60)48-42(41)19-21-46(62)56-48)49(63)37-14-10-34(11-15-37)32-65-40-9-4-8-38(28-40)47(36-6-2-1-3-7-36)57-50(64)66-45-31-58-26-22-35(45)23-27-58/h1-4,6-21,28,35,44-45,47,55,60-61H,5,22-27,29-32H2,(H,56,62)(H,57,64)/t44-,45+,47?/m1/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 920.00 g/mol, XLogP of 7.98, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[3-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90198167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).