[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate

C44H54ClN5O7 — CID 146401679

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 146401679) has the molecular formula C44H54ClN5O7 and a molecular weight of 800.40 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 146401679
• Molecular Formula: C44H54ClN5O7
• Molecular Weight: 800.40 g/mol
• Exact Mass: 799.37
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate
• SMILES: COc1cc(NCC(=O)NCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
• InChI: InChI=1S/C44H54ClN5O7/c1-56-38-23-35(34(45)22-30(38)24-46-25-37(52)32-10-12-36(51)42-33(32)11-13-40(53)49-42)48-26-41(54)47-18-6-8-28-7-5-9-31(21-28)44(16-3-2-4-17-44)43(55)57-39-27-50-19-14-29(39)15-20-50/h5,7,9-13,21-23,29,37,39,46,48,51-52H,2-4,6,8,14-20,24-27H2,1H3,(H,47,54)(H,49,53)/t37?,39-/m0/s1
• InChIKey: UKDCIPXJZRLPTG-ZJOZMMEXSA-N
• XLogP: 5.72
• TPSA: 165.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.40
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	6
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-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate (CID 146401679) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate is COc1cc(NCC(=O)NCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is UKDCIPXJZRLPTG-ZJOZMMEXSA-N. The full InChI is InChI=1S/C44H54ClN5O7/c1-56-38-23-35(34(45)22-30(38)24-46-25-37(52)32-10-12-36(51)42-33(32)11-13-40(53)49-42)48-26-41(54)47-18-6-8-28-7-5-9-31(21-28)44(16-3-2-4-17-44)43(55)57-39-27-50-19-14-29(39)15-20-50/h5,7,9-13,21-23,29,37,39,46,48,51-52H,2-4,6,8,14-20,24-27H2,1H3,(H,47,54)(H,49,53)/t37?,39-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 800.40 g/mol, XLogP of 5.72, 16 rotatable bonds, 6 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-[3-[3-[[2-[2-chloro-4-[[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]acetyl]amino]propyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 146401679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).