2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

C49H49BrN4O9 — CID 134346324

About 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate

2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (PubChem CID 134346324) has the molecular formula C49H49BrN4O9 and a molecular weight of 917.85 g/mol. Its IUPAC name is 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• PubChem CID: 134346324
• Molecular Formula: C49H49BrN4O9
• Molecular Weight: 917.85 g/mol
• Exact Mass: 916.27
• IUPAC Name: 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate
• SMILES: O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCOc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3Br)cc2)c1)O[C@H]1CN2CCC1CC2
• InChI: InChI=1S/C49H49BrN4O9/c50-40-25-32(27-51-28-42(56)38-14-16-41(55)47-39(38)15-18-45(57)52-47)11-17-43(40)60-23-24-61-48(58)35-12-9-31(10-13-35)30-62-37-8-4-7-36(26-37)46(34-5-2-1-3-6-34)53-49(59)63-44-29-54-21-19-33(44)20-22-54/h1-18,25-26,33,42,44,46,51,55-56H,19-24,27-30H2,(H,52,57)(H,53,59)/t42?,44-,46?/m0/s1
• InChIKey: MUQNYOCKWGTTAZ-WECMNYSXSA-N
• XLogP: 7.54
• TPSA: 171.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.85
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The IUPAC name of 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate (CID 134346324) is 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate.

What is the SMILES notation for 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The canonical SMILES for 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is O=C(NC(c1ccccc1)c1cccc(OCc2ccc(C(=O)OCCOc3ccc(CNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3Br)cc2)c1)O[C@H]1CN2CCC1CC2.

What is the InChIKey of 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

The InChIKey is MUQNYOCKWGTTAZ-WECMNYSXSA-N. The full InChI is InChI=1S/C49H49BrN4O9/c50-40-25-32(27-51-28-42(56)38-14-16-41(55)47-39(38)15-18-45(57)52-47)11-17-43(40)60-23-24-61-48(58)35-12-9-31(10-13-35)30-62-37-8-4-7-36(26-37)46(34-5-2-1-3-6-34)53-49(59)63-44-29-54-21-19-33(44)20-22-54/h1-18,25-26,33,42,44,46,51,55-56H,19-24,27-30H2,(H,52,57)(H,53,59)/t42?,44-,46?/m0/s1.

What are the key properties of 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate?

2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate has a molecular weight of 917.85 g/mol, XLogP of 7.54, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-bromo-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenoxy]ethyl 4-[[3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 134346324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).