1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone

C27H29ClN2O2 — CID 71577203

About 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone

1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone (PubChem CID 71577203) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone
• PubChem CID: 71577203
• Molecular Formula: C27H29ClN2O2
• Molecular Weight: 448.99 g/mol
• Exact Mass: 448.19
• IUPAC Name: 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone
• SMILES: CCC1C2CCN(CC2)C1C(C(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C27H29ClN2O2/c1-3-21-17-11-14-30(15-12-17)26(21)25(27(31)18-4-6-19(28)7-5-18)22-10-13-29-24-9-8-20(32-2)16-23(22)24/h4-10,13,16-17,21,25-26H,3,11-12,14-15H2,1-2H3
• InChIKey: XUHXYRCORAVIOT-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.99
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone?

The IUPAC name of 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone (CID 71577203) is 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone.

What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone?

The canonical SMILES for 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone is CCC1C2CCN(CC2)C1C(C(=O)c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone?

The InChIKey is XUHXYRCORAVIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c1-3-21-17-11-14-30(15-12-17)26(21)25(27(31)18-4-6-19(28)7-5-18)22-10-13-29-24-9-8-20(32-2)16-23(22)24/h4-10,13,16-17,21,25-26H,3,11-12,14-15H2,1-2H3.

What are the key properties of 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone?

1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone has a molecular weight of 448.99 g/mol, XLogP of 5.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-2-(3-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-2-(6-methoxyquinolin-4-yl)ethanone is sourced from PubChem (CID 71577203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).