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

C42H43F3N4O6 — CID 90200379

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 90200379) has the molecular formula C42H43F3N4O6 and a molecular weight of 756.82 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 90200379
• Molecular Formula: C42H43F3N4O6
• Molecular Weight: 756.82 g/mol
• Exact Mass: 756.31
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c(C(F)(F)F)c2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C42H43F3N4O6/c43-42(44,45)34-21-26(9-10-27(34)15-18-46-23-36(51)32-11-13-35(50)40-33(32)12-14-38(52)47-40)25-54-31-8-4-7-30(22-31)39(29-5-2-1-3-6-29)48-41(53)55-37-24-49-19-16-28(37)17-20-49/h1-14,21-22,28,36-37,39,46,50-51H,15-20,23-25H2,(H,47,52)(H,48,53)/t36-,37-,39-/m0/s1
• InChIKey: KTVYKDOAXHSOCB-UZGNFBRWSA-N
• XLogP: 6.61
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.82
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 90200379) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CCNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)c(C(F)(F)F)c2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is KTVYKDOAXHSOCB-UZGNFBRWSA-N. The full InChI is InChI=1S/C42H43F3N4O6/c43-42(44,45)34-21-26(9-10-27(34)15-18-46-23-36(51)32-11-13-35(50)40-33(32)12-14-38(52)47-40)25-54-31-8-4-7-30(22-31)39(29-5-2-1-3-6-29)48-41(53)55-37-24-49-19-16-28(37)17-20-49/h1-14,21-22,28,36-37,39,46,50-51H,15-20,23-25H2,(H,47,52)(H,48,53)/t36-,37-,39-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 756.82 g/mol, XLogP of 6.61, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[4-[2-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]-3-(trifluoromethyl)phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 90200379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).