[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate

C43H45N3O7 — CID 148569608

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate (PubChem CID 148569608) has the molecular formula C43H45N3O7 and a molecular weight of 715.85 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate
• PubChem CID: 148569608
• Molecular Formula: C43H45N3O7
• Molecular Weight: 715.85 g/mol
• Exact Mass: 715.33
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate
• SMILES: O=C(COc1cccc([C@@H](CC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)Cc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1
• InChI: InChI=1S/C43H45N3O7/c47-33(21-28-9-11-29(12-10-28)24-44-25-39(49)35-13-15-38(48)43-36(35)14-16-41(50)45-43)27-52-34-8-4-7-32(22-34)37(30-5-2-1-3-6-30)23-42(51)53-40-26-46-19-17-31(40)18-20-46/h1-16,22,31,37,39-40,44,48-49H,17-21,23-27H2,(H,45,50)/t37-,39-,40-/m0/s1
• InChIKey: MWPUQURFLYTVPN-NJDVZMDPSA-N
• XLogP: 5.41
• TPSA: 141.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.85
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate (CID 148569608) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate is O=C(COc1cccc([C@@H](CC(=O)O[C@H]2CN3CCC2CC3)c2ccccc2)c1)Cc1ccc(CNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1.

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

The InChIKey is MWPUQURFLYTVPN-NJDVZMDPSA-N. The full InChI is InChI=1S/C43H45N3O7/c47-33(21-28-9-11-29(12-10-28)24-44-25-39(49)35-13-15-38(48)43-36(35)14-16-41(50)45-43)27-52-34-8-4-7-32(22-34)37(30-5-2-1-3-6-30)23-42(51)53-40-26-46-19-17-31(40)18-20-46/h1-16,22,31,37,39-40,44,48-49H,17-21,23-27H2,(H,45,50)/t37-,39-,40-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate has a molecular weight of 715.85 g/mol, XLogP of 5.41, 15 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] (3S)-3-[3-[3-[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]-2-oxopropoxy]phenyl]-3-phenylpropanoate is sourced from PubChem (CID 148569608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).