[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate

C34H40N2O4 — CID 130446714

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate (PubChem CID 130446714) has the molecular formula C34H40N2O4 and a molecular weight of 540.70 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate
• PubChem CID: 130446714
• Molecular Formula: C34H40N2O4
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.30
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate
• SMILES: O=Cc1ccc2c(ccc(=O)n2CCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c1
• InChI: InChI=1S/C34H40N2O4/c37-24-26-10-12-30-28(21-26)11-13-32(38)36(30)18-5-2-7-25-8-6-9-29(22-25)34(16-3-1-4-17-34)33(39)40-31-23-35-19-14-27(31)15-20-35/h6,8-13,21-22,24,27,31H,1-5,7,14-20,23H2/t31-/m0/s1
• InChIKey: MOPHOBAFJLLZDJ-HKBQPEDESA-N
• XLogP: 5.68
• TPSA: 68.61 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate (CID 130446714) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate is O=Cc1ccc2c(ccc(=O)n2CCCCc2cccc(C3(C(=O)O[C@H]4CN5CCC4CC5)CCCCC3)c2)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate?

The InChIKey is MOPHOBAFJLLZDJ-HKBQPEDESA-N. The full InChI is InChI=1S/C34H40N2O4/c37-24-26-10-12-30-28(21-26)11-13-32(38)36(30)18-5-2-7-25-8-6-9-29(22-25)34(16-3-1-4-17-34)33(39)40-31-23-35-19-14-27(31)15-20-35/h6,8-13,21-22,24,27,31H,1-5,7,14-20,23H2/t31-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate has a molecular weight of 540.70 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[3-[4-(6-formyl-2-oxoquinolin-1-yl)butyl]phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 130446714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).