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

C42H54N4O6 — CID 71257120

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate (PubChem CID 71257120) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate
• PubChem CID: 71257120
• Molecular Formula: C42H54N4O6
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.40
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate
• SMILES: Cc1ccccc1CN(C(=O)O[C@H]1CN2CCC1CC2)c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C42H54N4O6/c1-30-12-7-8-13-32(30)28-46(42(50)52-39-29-45-23-20-31(39)21-24-45)33-14-11-15-34(26-33)51-25-10-6-4-2-3-5-9-22-43-27-38(48)35-16-18-37(47)41-36(35)17-19-40(49)44-41/h7-8,11-19,26,31,38-39,43,47-48H,2-6,9-10,20-25,27-29H2,1H3,(H,44,49)/t38-,39-/m0/s1
• InChIKey: BAYXZFJBGFGDLF-YDAXCOIMSA-N
• XLogP: 7.21
• 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	710.92
LogP ≤ 5	7.21
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 [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate (CID 71257120) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate is Cc1ccccc1CN(C(=O)O[C@H]1CN2CCC1CC2)c1cccc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

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

The InChIKey is BAYXZFJBGFGDLF-YDAXCOIMSA-N. The full InChI is InChI=1S/C42H54N4O6/c1-30-12-7-8-13-32(30)28-46(42(50)52-39-29-45-23-20-31(39)21-24-45)33-14-11-15-34(26-33)51-25-10-6-4-2-3-5-9-22-43-27-38(48)35-16-18-37(47)41-36(35)17-19-40(49)44-41/h7-8,11-19,26,31,38-39,43,47-48H,2-6,9-10,20-25,27-29H2,1H3,(H,44,49)/t38-,39-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate has a molecular weight of 710.92 g/mol, XLogP of 7.21, 18 rotatable bonds, 4 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-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-N-[(2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 71257120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).