[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate

C47H54N4O7S — CID 174984680

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 174984680) has the molecular formula C47H54N4O7S and a molecular weight of 819.04 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 174984680
• Molecular Formula: C47H54N4O7S
• Molecular Weight: 819.04 g/mol
• Exact Mass: 818.37
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate
• SMILES: O=C(Cc1ccc(OCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c(-c2ccsc2)c1)N1CCC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)CC1
• InChI: InChI=1S/C47H54N4O7S/c52-39-12-10-36(37-11-14-43(54)49-45(37)39)40(53)29-48-20-5-2-6-25-57-41-13-9-32(27-38(41)34-17-26-59-31-34)28-44(55)51-23-18-47(19-24-51,35-7-3-1-4-8-35)46(56)58-42-30-50-21-15-33(42)16-22-50/h1,3-4,7-14,17,26-27,31,33,40,42,48,52-53H,2,5-6,15-16,18-25,28-30H2,(H,49,54)/t40?,42-/m0/s1
• InChIKey: TZTAHEOMIRSSDC-KDZZYNSMSA-N
• XLogP: 6.57
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.04
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate (CID 174984680) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate is O=C(Cc1ccc(OCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c(-c2ccsc2)c1)N1CCC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)CC1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is TZTAHEOMIRSSDC-KDZZYNSMSA-N. The full InChI is InChI=1S/C47H54N4O7S/c52-39-12-10-36(37-11-14-43(54)49-45(37)39)40(53)29-48-20-5-2-6-25-57-41-13-9-32(27-38(41)34-17-26-59-31-34)28-44(55)51-23-18-47(19-24-51,35-7-3-1-4-8-35)46(56)58-42-30-50-21-15-33(42)16-22-50/h1,3-4,7-14,17,26-27,31,33,40,42,48,52-53H,2,5-6,15-16,18-25,28-30H2,(H,49,54)/t40?,42-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 819.04 g/mol, XLogP of 6.57, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylphenyl]acetyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 174984680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).