[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid

C45H54N4O6S — CID 71257277

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid (PubChem CID 71257277) has the molecular formula C45H54N4O6S and a molecular weight of 779.02 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid
• PubChem CID: 71257277
• Molecular Formula: C45H54N4O6S
• Molecular Weight: 779.02 g/mol
• Exact Mass: 778.38
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid
• SMILES: O=C(O)N(C(c1ccccc1)c1cc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(-c2cccs2)c1)[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C45H54N4O6S/c50-39-17-15-36(37-16-18-42(52)47-43(37)39)40(51)29-46-21-9-4-2-1-3-5-10-24-55-35-27-33(41-14-11-25-56-41)26-34(28-35)44(32-12-7-6-8-13-32)49(45(53)54)38-30-48-22-19-31(38)20-23-48/h6-8,11-18,25-28,31,38,40,44,46,50-51H,1-5,9-10,19-24,29-30H2,(H,47,52)(H,53,54)/t38-,40-,44?/m0/s1
• InChIKey: CQCLQSOIAWGBAR-XQJPHJJGSA-N
• XLogP: 8.56
• TPSA: 138.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.02
LogP ≤ 5	8.56
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]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid (CID 71257277) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid is O=C(O)N(C(c1ccccc1)c1cc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(-c2cccs2)c1)[C@H]1CN2CCC1CC2.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid?

The InChIKey is CQCLQSOIAWGBAR-XQJPHJJGSA-N. The full InChI is InChI=1S/C45H54N4O6S/c50-39-17-15-36(37-16-18-42(52)47-43(37)39)40(51)29-46-21-9-4-2-1-3-5-10-24-55-35-27-33(41-14-11-25-56-41)26-34(28-35)44(32-12-7-6-8-13-32)49(45(53)54)38-30-48-22-19-31(38)20-23-48/h6-8,11-18,25-28,31,38,40,44,46,50-51H,1-5,9-10,19-24,29-30H2,(H,47,52)(H,53,54)/t38-,40-,44?/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid has a molecular weight of 779.02 g/mol, XLogP of 8.56, 19 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]-[[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 71257277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).