(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate

C45H56N4O5 — CID 162020810

About (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate

(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate (PubChem CID 162020810) has the molecular formula C45H56N4O5 and a molecular weight of 732.97 g/mol. Its IUPAC name is (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate
• PubChem CID: 162020810
• Molecular Formula: C45H56N4O5
• Molecular Weight: 732.97 g/mol
• Exact Mass: 732.43
• IUPAC Name: (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate
• SMILES: C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1CN2CCC1CC2[C@@H](OC(=O)C(C)(C)C)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C25H32N2O3.C20H24N2O2/c1-6-16-15-27-12-10-17(16)13-22(27)23(30-24(28)25(2,3)4)19-9-11-26-21-8-7-18(29-5)14-20(19)21;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h6-9,11,14,16-17,22-23H,1,10,12-13,15H2,2-5H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t16?,17?,22?,23-;13?,14?,19?,20-/m00/s1
• InChIKey: YUSKEIFGABMUSK-CXPNWBPLSA-N
• XLogP: 7.94
• TPSA: 97.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.97
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate?

The IUPAC name of (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate (CID 162020810) is (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate.

What is the SMILES notation for (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate?

The canonical SMILES for (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate is C=CC1CN2CCC1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=CC1CN2CCC1CC2[C@@H](OC(=O)C(C)(C)C)c1ccnc2ccc(OC)cc12.

What is the InChIKey of (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate?

The InChIKey is YUSKEIFGABMUSK-CXPNWBPLSA-N. The full InChI is InChI=1S/C25H32N2O3.C20H24N2O2/c1-6-16-15-27-12-10-17(16)13-22(27)23(30-24(28)25(2,3)4)19-9-11-26-21-8-7-18(29-5)14-20(19)21;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h6-9,11,14,16-17,22-23H,1,10,12-13,15H2,2-5H3;3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t16?,17?,22?,23-;13?,14?,19?,20-/m00/s1.

What are the key properties of (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate?

(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate has a molecular weight of 732.97 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162020810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).