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

C51H52F3N5O7 — CID 90198267

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

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90198267) has the molecular formula C51H52F3N5O7 and a molecular weight of 904.00 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90198267
• Molecular Formula: C51H52F3N5O7
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.38
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N(CCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)Cc3cccc(C(F)(F)F)c3)cc2)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C51H52F3N5O7/c52-51(53,54)39-11-4-7-34(27-39)30-59(24-6-23-55-29-44(61)41-17-19-43(60)48-42(41)18-20-46(62)56-48)49(63)37-15-13-33(14-16-37)32-65-40-12-5-10-38(28-40)47(36-8-2-1-3-9-36)57-50(64)66-45-31-58-25-21-35(45)22-26-58/h1-5,7-20,27-28,35,44-45,47,55,60-61H,6,21-26,29-32H2,(H,56,62)(H,57,64)/t44?,45?,47-/m0/s1
• InChIKey: CIYXNPRDZVZNSU-KYNCNLGYSA-N
• XLogP: 8.10
• TPSA: 156.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.00
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90198267) is 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

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

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)N(CCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)Cc3cccc(C(F)(F)F)c3)cc2)c1)OC1CN2CCC1CC2.

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

The InChIKey is CIYXNPRDZVZNSU-KYNCNLGYSA-N. The full InChI is InChI=1S/C51H52F3N5O7/c52-51(53,54)39-11-4-7-34(27-39)30-59(24-6-23-55-29-44(61)41-17-19-43(60)48-42(41)18-20-46(62)56-48)49(63)37-15-13-33(14-16-37)32-65-40-12-5-10-38(28-40)47(36-8-2-1-3-9-36)57-50(64)66-45-31-58-25-21-35(45)22-26-58/h1-5,7-20,27-28,35,44-45,47,55,60-61H,6,21-26,29-32H2,(H,56,62)(H,57,64)/t44?,45?,47-/m0/s1.

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

1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 904.00 g/mol, XLogP of 8.10, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[4-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl-[[3-(trifluoromethyl)phenyl]methyl]carbamoyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90198267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).