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

C41H44N4O6 — CID 71257137

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (PubChem CID 71257137) has the molecular formula C41H44N4O6 and a molecular weight of 688.83 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• PubChem CID: 71257137
• Molecular Formula: C41H44N4O6
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.33
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(CCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C41H44N4O6/c46-35-15-13-33(34-14-16-38(48)43-40(34)35)36(47)24-42-20-17-27-9-11-28(12-10-27)26-50-32-8-4-7-31(23-32)39(30-5-2-1-3-6-30)44-41(49)51-37-25-45-21-18-29(37)19-22-45/h1-16,23,29,36-37,39,42,46-47H,17-22,24-26H2,(H,43,48)(H,44,49)/t36-,37+,39?/m1/s1
• InChIKey: SAQVPJZBCVDTKY-ZPFPLYDCSA-N
• XLogP: 5.59
• TPSA: 136.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	5.59
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-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate (CID 71257137) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(CCNC[C@@H](O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2.

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

The InChIKey is SAQVPJZBCVDTKY-ZPFPLYDCSA-N. The full InChI is InChI=1S/C41H44N4O6/c46-35-15-13-33(34-14-16-38(48)43-40(34)35)36(47)24-42-20-17-27-9-11-28(12-10-27)26-50-32-8-4-7-31(23-32)39(30-5-2-1-3-6-30)44-41(49)51-37-25-45-21-18-29(37)19-22-45/h1-16,23,29,36-37,39,42,46-47H,17-22,24-26H2,(H,43,48)(H,44,49)/t36-,37+,39?/m1/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate has a molecular weight of 688.83 g/mol, XLogP of 5.59, 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-[[3-[[4-[2-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]ethyl]phenyl]methoxy]phenyl]-phenylmethyl]carbamate is sourced from PubChem (CID 71257137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).