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]-phenylmethyl]carbamate

C41H52N4O6 — CID 71256756

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]-phenylmethyl]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]-phenylmethyl]carbamate (PubChem CID 71256756) has the molecular formula C41H52N4O6 and a molecular weight of 696.89 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]-phenylmethyl]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]-phenylmethyl]carbamate
• PubChem CID: 71256756
• Molecular Formula: C41H52N4O6
• Molecular Weight: 696.89 g/mol
• Exact Mass: 696.39
• 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]-phenylmethyl]carbamate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)OC1CN2CCC1CC2
• InChI: InChI=1S/C41H52N4O6/c46-35-18-16-33(34-17-19-38(48)43-40(34)35)36(47)27-42-22-9-4-2-1-3-5-10-25-50-32-15-11-14-31(26-32)39(30-12-7-6-8-13-30)44-41(49)51-37-28-45-23-20-29(37)21-24-45/h6-8,11-19,26,29,36-37,39,42,46-47H,1-5,9-10,20-25,27-28H2,(H,43,48)(H,44,49)
• InChIKey: SRPRVOSLJVWJOJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.89
LogP ≤ 5	6.58
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]-phenylmethyl]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]-phenylmethyl]carbamate (CID 71256756) 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]-phenylmethyl]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]-phenylmethyl]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]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCCCCCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c1)OC1CN2CCC1CC2.

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]-phenylmethyl]carbamate?

The InChIKey is SRPRVOSLJVWJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N4O6/c46-35-18-16-33(34-17-19-38(48)43-40(34)35)36(47)27-42-22-9-4-2-1-3-5-10-25-50-32-15-11-14-31(26-32)39(30-12-7-6-8-13-30)44-41(49)51-37-28-45-23-20-29(37)21-24-45/h6-8,11-19,26,29,36-37,39,42,46-47H,1-5,9-10,20-25,27-28H2,(H,43,48)(H,44,49).

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]-phenylmethyl]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]-phenylmethyl]carbamate has a molecular weight of 696.89 g/mol, XLogP of 6.58, 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]-phenylmethyl]carbamate is sourced from PubChem (CID 71256756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).