[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate

C41H51FN4O6 — CID 142750063

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate (PubChem CID 142750063) has the molecular formula C41H51FN4O6 and a molecular weight of 714.88 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate
• PubChem CID: 142750063
• Molecular Formula: C41H51FN4O6
• Molecular Weight: 714.88 g/mol
• Exact Mass: 714.38
• IUPAC Name: [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate
• SMILES: O=C(O[C@@H]1CN2CCC1CC2)N(Cc1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1ccc(F)cc1
• InChI: InChI=1S/C41H51FN4O6/c42-31-11-13-32(14-12-31)46(41(50)52-38-28-45-22-19-30(38)20-23-45)27-29-9-8-10-33(25-29)51-24-7-5-3-1-2-4-6-21-43-26-37(48)34-15-17-36(47)40-35(34)16-18-39(49)44-40/h8-18,25,30,37-38,43,47-48H,1-7,19-24,26-28H2,(H,44,49)/t37-,38+/m0/s1
• InChIKey: NZTFPIBTSIDFDP-QPPIDDCLSA-N
• XLogP: 7.04
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.88
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
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 [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate?

The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate (CID 142750063) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate.

What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate?

The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate is O=C(O[C@@H]1CN2CCC1CC2)N(Cc1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1)c1ccc(F)cc1.

What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate?

The InChIKey is NZTFPIBTSIDFDP-QPPIDDCLSA-N. The full InChI is InChI=1S/C41H51FN4O6/c42-31-11-13-32(14-12-31)46(41(50)52-38-28-45-22-19-30(38)20-23-45)27-29-9-8-10-33(25-29)51-24-7-5-3-1-2-4-6-21-43-26-37(48)34-15-17-36(47)40-35(34)16-18-39(49)44-40/h8-18,25,30,37-38,43,47-48H,1-7,19-24,26-28H2,(H,44,49)/t37-,38+/m0/s1.

What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate?

[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate has a molecular weight of 714.88 g/mol, XLogP of 7.04, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluorophenyl)-N-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 142750063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).