[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate

C47H49N3O7 — CID 146756752

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate (PubChem CID 146756752) has the molecular formula C47H49N3O7 and a molecular weight of 767.92 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate
• PubChem CID: 146756752
• Molecular Formula: C47H49N3O7
• Molecular Weight: 767.92 g/mol
• Exact Mass: 767.36
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate
• SMILES: O=C(CCc1ccc(CCCC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccc(C(=O)N2CC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1
• InChI: InChI=1S/C47H49N3O7/c51-39(21-14-32-12-10-31(11-13-32)6-4-5-9-40(52)37-19-22-41(53)44-38(37)20-23-43(54)48-44)33-15-17-35(18-16-33)45(55)50-29-47(30-50,36-7-2-1-3-8-36)46(56)57-42-28-49-26-24-34(42)25-27-49/h1-3,7-8,10-13,15-20,22-23,34,40,42,52-53H,4-6,9,14,21,24-30H2,(H,48,54)/t40-,42-/m0/s1
• InChIKey: RONXFMBDEKROCH-VYQNARHWSA-N
• XLogP: 6.53
• TPSA: 140.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.92
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate (CID 146756752) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate is O=C(CCc1ccc(CCCC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)cc1)c1ccc(C(=O)N2CC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)C2)cc1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

The InChIKey is RONXFMBDEKROCH-VYQNARHWSA-N. The full InChI is InChI=1S/C47H49N3O7/c51-39(21-14-32-12-10-31(11-13-32)6-4-5-9-40(52)37-19-22-41(53)44-38(37)20-23-43(54)48-44)33-15-17-35(18-16-33)45(55)50-29-47(30-50,36-7-2-1-3-8-36)46(56)57-42-28-49-26-24-34(42)25-27-49/h1-3,7-8,10-13,15-20,22-23,34,40,42,52-53H,4-6,9,14,21,24-30H2,(H,48,54)/t40-,42-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate has a molecular weight of 767.92 g/mol, XLogP of 6.53, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[3-[4-[(5S)-5-hydroxy-5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]phenyl]propanoyl]benzoyl]-3-phenylazetidine-3-carboxylate is sourced from PubChem (CID 146756752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).