cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate

C28H36N2O4 — CID 89184938

About cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate

cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate (PubChem CID 89184938) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate
• PubChem CID: 89184938
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate
• SMILES: C=CC1CN2CCC1CC2[C@@H](OCC(=O)OC1CCCCC1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C28H36N2O4/c1-3-19-17-30-14-12-20(19)15-26(30)28(33-18-27(31)34-21-7-5-4-6-8-21)23-11-13-29-25-10-9-22(32-2)16-24(23)25/h3,9-11,13,16,19-21,26,28H,1,4-8,12,14-15,17-18H2,2H3/t19?,20?,26?,28-/m0/s1
• InChIKey: NQHBJHHMWZDPRB-LFSRYFNOSA-N
• XLogP: 5.07
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate?

The IUPAC name of cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate (CID 89184938) is cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate.

What is the SMILES notation for cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate?

The canonical SMILES for cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate is C=CC1CN2CCC1CC2[C@@H](OCC(=O)OC1CCCCC1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate?

The InChIKey is NQHBJHHMWZDPRB-LFSRYFNOSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-3-19-17-30-14-12-20(19)15-26(30)28(33-18-27(31)34-21-7-5-4-6-8-21)23-11-13-29-25-10-9-22(32-2)16-24(23)25/h3,9-11,13,16,19-21,26,28H,1,4-8,12,14-15,17-18H2,2H3/t19?,20?,26?,28-/m0/s1.

What are the key properties of cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate?

cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate has a molecular weight of 464.61 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methoxy]acetate is sourced from PubChem (CID 89184938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).