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

C46H52N4O7S — CID 174986145

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 174986145) has the molecular formula C46H52N4O7S and a molecular weight of 805.01 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 174986145
• Molecular Formula: C46H52N4O7S
• Molecular Weight: 805.01 g/mol
• Exact Mass: 804.36
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate
• SMILES: O=C(c1ccc(OCCCCCNCC(O)c2ccc(O)c3[nH]c(=O)ccc23)c(-c2ccsc2)c1)N1CCC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)CC1
• InChI: InChI=1S/C46H52N4O7S/c51-38-12-10-35(36-11-14-42(53)48-43(36)38)39(52)28-47-20-5-2-6-25-56-40-13-9-32(27-37(40)33-17-26-58-30-33)44(54)50-23-18-46(19-24-50,34-7-3-1-4-8-34)45(55)57-41-29-49-21-15-31(41)16-22-49/h1,3-4,7-14,17,26-27,30-31,39,41,47,51-52H,2,5-6,15-16,18-25,28-29H2,(H,48,53)/t39?,41-/m0/s1
• InChIKey: GUMZTVVGYFKHDW-PQEJLDEPSA-N
• XLogP: 6.65
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.01
LogP ≤ 5	6.65
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-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate (CID 174986145) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate is O=C(c1ccc(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-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is GUMZTVVGYFKHDW-PQEJLDEPSA-N. The full InChI is InChI=1S/C46H52N4O7S/c51-38-12-10-35(36-11-14-42(53)48-43(36)38)39(52)28-47-20-5-2-6-25-56-40-13-9-32(27-37(40)33-17-26-58-30-33)44(54)50-23-18-46(19-24-50,34-7-3-1-4-8-34)45(55)57-41-29-49-21-15-31(41)16-22-49/h1,3-4,7-14,17,26-27,30-31,39,41,47,51-52H,2,5-6,15-16,18-25,28-29H2,(H,48,53)/t39?,41-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 805.01 g/mol, XLogP of 6.65, 15 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-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-thiophen-3-ylbenzoyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 174986145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).