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

C45H54N4O7 — CID 174986120

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 174986120) has the molecular formula C45H54N4O7 and a molecular weight of 762.95 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 174986120
• Molecular Formula: C45H54N4O7
• Molecular Weight: 762.95 g/mol
• Exact Mass: 762.40
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate
• SMILES: Cc1cc(/C=C/C(=O)N2CCC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)CC2)ccc1OCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C45H54N4O7/c1-31-28-32(10-15-39(31)55-27-7-3-6-22-46-29-38(51)35-12-14-37(50)43-36(35)13-16-41(52)47-43)11-17-42(53)49-25-20-45(21-26-49,34-8-4-2-5-9-34)44(54)56-40-30-48-23-18-33(40)19-24-48/h2,4-5,8-17,28,33,38,40,46,50-51H,3,6-7,18-27,29-30H2,1H3,(H,47,52)/b17-11+/t38?,40-/m0/s1
• InChIKey: HWVIAOOYRAJUNE-BHSDENIGSA-N
• XLogP: 5.63
• TPSA: 144.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.95
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate (CID 174986120) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate.

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

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate is Cc1cc(/C=C/C(=O)N2CCC(C(=O)O[C@H]3CN4CCC3CC4)(c3ccccc3)CC2)ccc1OCCCCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

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

The InChIKey is HWVIAOOYRAJUNE-BHSDENIGSA-N. The full InChI is InChI=1S/C45H54N4O7/c1-31-28-32(10-15-39(31)55-27-7-3-6-22-46-29-38(51)35-12-14-37(50)43-36(35)13-16-41(52)47-43)11-17-42(53)49-25-20-45(21-26-49,34-8-4-2-5-9-34)44(54)56-40-30-48-23-18-33(40)19-24-48/h2,4-5,8-17,28,33,38,40,46,50-51H,3,6-7,18-27,29-30H2,1H3,(H,47,52)/b17-11+/t38?,40-/m0/s1.

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

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 762.95 g/mol, XLogP of 5.63, 15 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-[(E)-3-[4-[5-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]-3-methylphenyl]prop-2-enoyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 174986120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).