[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate

C44H46N4O7 — CID 174986148

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate (PubChem CID 174986148) has the molecular formula C44H46N4O7 and a molecular weight of 742.87 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate
• PubChem CID: 174986148
• Molecular Formula: C44H46N4O7
• Molecular Weight: 742.87 g/mol
• Exact Mass: 742.34
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate
• SMILES: O=C(Cc1ccc(OCc2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)C1
• InChI: InChI=1S/C44H46N4O7/c49-37-16-14-35(36-15-17-40(51)46-42(36)37)38(50)24-45-23-30-6-8-31(9-7-30)26-54-34-12-10-29(11-13-34)22-41(52)48-27-44(28-48,33-4-2-1-3-5-33)43(53)55-39-25-47-20-18-32(39)19-21-47/h1-17,32,38-39,45,49-50H,18-28H2,(H,46,51)/t38?,39-/m0/s1
• InChIKey: KYJBJHFBOMQZOD-RVFUZGKFSA-N
• XLogP: 4.60
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.87
LogP ≤ 5	4.60
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] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate (CID 174986148) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate is O=C(Cc1ccc(OCc2ccc(CNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)cc1)N1CC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)C1.

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

The InChIKey is KYJBJHFBOMQZOD-RVFUZGKFSA-N. The full InChI is InChI=1S/C44H46N4O7/c49-37-16-14-35(36-15-17-40(51)46-42(36)37)38(50)24-45-23-30-6-8-31(9-7-30)26-54-34-12-10-29(11-13-34)22-41(52)48-27-44(28-48,33-4-2-1-3-5-33)43(53)55-39-25-47-20-18-32(39)19-21-47/h1-17,32,38-39,45,49-50H,18-28H2,(H,46,51)/t38?,39-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate has a molecular weight of 742.87 g/mol, XLogP of 4.60, 13 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] 1-[2-[4-[[4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]phenyl]methoxy]phenyl]acetyl]-3-phenylazetidine-3-carboxylate is sourced from PubChem (CID 174986148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).