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

C42H54N4O6 — CID 71257126

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

1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate (PubChem CID 71257126) has the molecular formula C42H54N4O6 and a molecular weight of 710.92 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate
• PubChem CID: 71257126
• Molecular Formula: C42H54N4O6
• Molecular Weight: 710.92 g/mol
• Exact Mass: 710.40
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate
• SMILES: Cc1ccccc1C(NC(=O)OC1CN2CCC1CC2)c1cccc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C42H54N4O6/c1-29-12-7-8-15-33(29)40(45-42(50)52-38-28-46-23-20-30(38)21-24-46)31-13-11-14-32(26-31)51-25-10-6-4-2-3-5-9-22-43-27-37(48)34-16-18-36(47)41-35(34)17-19-39(49)44-41/h7-8,11-19,26,30,37-38,40,43,47-48H,2-6,9-10,20-25,27-28H2,1H3,(H,44,49)(H,45,50)
• InChIKey: OMFARIWOZWGHTJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• 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	6.88
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 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate (CID 71257126) is 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate.

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

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate is Cc1ccccc1C(NC(=O)OC1CN2CCC1CC2)c1cccc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

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

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

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

1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate has a molecular weight of 710.92 g/mol, XLogP of 6.88, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl N-[[3-[9-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]phenyl]-(2-methylphenyl)methyl]carbamate is sourced from PubChem (CID 71257126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).