[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate

C57H60Cl2N4O8 — CID 157075300

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate (PubChem CID 157075300) has the molecular formula C57H60Cl2N4O8 and a molecular weight of 1000.03 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate
• PubChem CID: 157075300
• Molecular Formula: C57H60Cl2N4O8
• Molecular Weight: 1000.03 g/mol
• Exact Mass: 998.38
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate
• SMILES: O=C(Cc1ccc(CC(=O)N(CCCCC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)Cc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cc1)N1CCC(C(=O)O[C@H]2CN3CCC2CC3)(c2ccccc2)CC1
• InChI: InChI=1S/C57H60Cl2N4O8/c58-47-20-17-44(35-48(47)59)70-43-11-7-8-40(32-43)36-63(27-6-2-5-12-49(64)45-18-21-50(65)55-46(45)19-22-52(66)60-55)54(68)34-39-15-13-38(14-16-39)33-53(67)62-30-25-57(26-31-62,42-9-3-1-4-10-42)56(69)71-51-37-61-28-23-41(51)24-29-61/h1,3-4,7-11,13-22,32,35,41,49,51,64-65H,2,5-6,12,23-31,33-34,36-37H2,(H,60,66)/t49-,51-/m0/s1
• InChIKey: ACXDEHRHCSQDLH-BYANHQLASA-N
• XLogP: 9.94
• TPSA: 152.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1000.03
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	3
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] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate (CID 157075300) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate is O=C(Cc1ccc(CC(=O)N(CCCCC[C@H](O)c2ccc(O)c3[nH]c(=O)ccc23)Cc2cccc(Oc3ccc(Cl)c(Cl)c3)c2)cc1)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-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

The InChIKey is ACXDEHRHCSQDLH-BYANHQLASA-N. The full InChI is InChI=1S/C57H60Cl2N4O8/c58-47-20-17-44(35-48(47)59)70-43-11-7-8-40(32-43)36-63(27-6-2-5-12-49(64)45-18-21-50(65)55-46(45)19-22-52(66)60-55)54(68)34-39-15-13-38(14-16-39)33-53(67)62-30-25-57(26-31-62,42-9-3-1-4-10-42)56(69)71-51-37-61-28-23-41(51)24-29-61/h1,3-4,7-11,13-22,32,35,41,49,51,64-65H,2,5-6,12,23-31,33-34,36-37H2,(H,60,66)/t49-,51-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate has a molecular weight of 1000.03 g/mol, XLogP of 9.94, 18 rotatable bonds, 3 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-[2-[4-[2-[[3-(3,4-dichlorophenoxy)phenyl]methyl-[(6S)-6-hydroxy-6-(8-hydroxy-2-oxo-1H-quinolin-5-yl)hexyl]amino]-2-oxoethyl]phenyl]acetyl]-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 157075300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).