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

C45H54N4O6S — CID 71256926

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate (PubChem CID 71256926) 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] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate
• PubChem CID: 71256926
• Molecular Formula: C45H54N4O6S
• Molecular Weight: 779.02 g/mol
• Exact Mass: 778.38
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate
• SMILES: O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1cc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(-c2cccs2)c1
• InChI: InChI=1S/C45H54N4O6S/c50-39-17-15-37(38-16-18-43(52)47-44(38)39)40(51)29-46-21-9-4-2-1-3-5-10-24-54-36-27-34(42-14-11-25-56-42)26-35(28-36)49(30-32-12-7-6-8-13-32)45(53)55-41-31-48-22-19-33(41)20-23-48/h6-8,11-18,25-28,33,40-41,46,50-51H,1-5,9-10,19-24,29-31H2,(H,47,52)/t40-,41-/m0/s1
• InChIKey: VHTVSQRMJYZIRM-YATWDLPUSA-N
• XLogP: 8.63
• TPSA: 127.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.02
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate (CID 71256926) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate is O=C(O[C@H]1CN2CCC1CC2)N(Cc1ccccc1)c1cc(OCCCCCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc(-c2cccs2)c1.

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

The InChIKey is VHTVSQRMJYZIRM-YATWDLPUSA-N. The full InChI is InChI=1S/C45H54N4O6S/c50-39-17-15-37(38-16-18-43(52)47-44(38)39)40(51)29-46-21-9-4-2-1-3-5-10-24-54-36-27-34(42-14-11-25-56-42)26-35(28-36)49(30-32-12-7-6-8-13-32)45(53)55-41-31-48-22-19-33(41)20-23-48/h6-8,11-18,25-28,33,40-41,46,50-51H,1-5,9-10,19-24,29-31H2,(H,47,52)/t40-,41-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate has a molecular weight of 779.02 g/mol, XLogP of 8.63, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzyl-N-[3-[9-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]nonoxy]-5-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 71256926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).