[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate

C37H43N3O7 — CID 122455630

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate (PubChem CID 122455630) has the molecular formula C37H43N3O7 and a molecular weight of 641.77 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
• PubChem CID: 122455630
• Molecular Formula: C37H43N3O7
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.31
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate
• SMILES: O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1
• InChI: InChI=1S/C37H43N3O7/c41-31-14-12-29(30-13-15-34(43)39-35(30)31)32(42)23-38-18-5-2-6-21-46-28-11-7-10-27(22-28)37(45,26-8-3-1-4-9-26)36(44)47-33-24-40-19-16-25(33)17-20-40/h1,3-4,7-15,22,25,32-33,38,41-42,45H,2,5-6,16-21,23-24H2,(H,39,43)/t32-,33-,37?/m0/s1
• InChIKey: TUVQHFBPSHGCRB-SCJCBMRVSA-N
• XLogP: 3.98
• TPSA: 144.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate (CID 122455630) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate is O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1cccc(OCCCCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)c1.

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

The InChIKey is TUVQHFBPSHGCRB-SCJCBMRVSA-N. The full InChI is InChI=1S/C37H43N3O7/c41-31-14-12-29(30-13-15-34(43)39-35(30)31)32(42)23-38-18-5-2-6-21-46-28-11-7-10-27(22-28)37(45,26-8-3-1-4-9-26)36(44)47-33-24-40-19-16-25(33)17-20-40/h1,3-4,7-15,22,25,32-33,38,41-42,45H,2,5-6,16-21,23-24H2,(H,39,43)/t32-,33-,37?/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate has a molecular weight of 641.77 g/mol, XLogP of 3.98, 14 rotatable bonds, 5 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] 2-hydroxy-2-[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]phenyl]-2-phenylacetate is sourced from PubChem (CID 122455630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).