2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate

C58H59N5O9 — CID 161005599

About 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate

2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate (PubChem CID 161005599) has the molecular formula C58H59N5O9 and a molecular weight of 970.14 g/mol. Its IUPAC name is 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate
• PubChem CID: 161005599
• Molecular Formula: C58H59N5O9
• Molecular Weight: 970.14 g/mol
• Exact Mass: 969.43
• IUPAC Name: 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate
• SMILES: O=C(C[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(Cc3ccccc3)C(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C58H59N5O9/c64-51-24-22-48(49-23-25-54(66)61-56(49)51)52(65)35-59-34-39-16-20-46(21-17-39)60-58(69)63(36-40-8-3-1-4-9-40)30-31-70-57(68)44-18-14-41(15-19-44)38-71-47-13-7-12-45(32-47)50(42-10-5-2-6-11-42)33-55(67)72-53-37-62-28-26-43(53)27-29-62/h1-25,32,43,50,52-53,59,64-65H,26-31,33-38H2,(H,60,69)(H,61,66)/t50-,52-,53-/m0/s1
• InChIKey: TWLOSVZUMMBWMO-BJOZNERWSA-N
• XLogP: 8.69
• TPSA: 182.76 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.14
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate (CID 161005599) is 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate.

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

The canonical SMILES for 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate is O=C(C[C@@H](c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCN(Cc3ccccc3)C(=O)Nc3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate?

The InChIKey is TWLOSVZUMMBWMO-BJOZNERWSA-N. The full InChI is InChI=1S/C58H59N5O9/c64-51-24-22-48(49-23-25-54(66)61-56(49)51)52(65)35-59-34-39-16-20-46(21-17-39)60-58(69)63(36-40-8-3-1-4-9-40)30-31-70-57(68)44-18-14-41(15-19-44)38-71-47-13-7-12-45(32-47)50(42-10-5-2-6-11-42)33-55(67)72-53-37-62-28-26-43(53)27-29-62/h1-25,32,43,50,52-53,59,64-65H,26-31,33-38H2,(H,60,69)(H,61,66)/t50-,52-,53-/m0/s1.

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

2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate has a molecular weight of 970.14 g/mol, XLogP of 8.69, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[[4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]carbamoyl]amino]ethyl 4-[[3-[(1S)-3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-3-oxo-1-phenylpropyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 161005599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).