(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride

C26H30ClFN2O2 — CID 44535769

About (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride (PubChem CID 44535769) has the molecular formula C26H30ClFN2O2 and a molecular weight of 456.99 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride.

Molecular Properties

• Compound Name: (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride
• PubChem CID: 44535769
• Molecular Formula: C26H30ClFN2O2
• Molecular Weight: 456.99 g/mol
• Exact Mass: 456.20
• IUPAC Name: (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride
• SMILES: CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2F)nc2ccc(OC)cc12.Cl
• InChI: InChI=1S/C26H29FN2O2.ClH/c1-3-16-15-29-11-10-17(16)12-25(29)26(30)21-14-24(19-6-4-5-7-22(19)27)28-23-9-8-18(31-2)13-20(21)23;/h4-9,13-14,16-17,25-26,30H,3,10-12,15H2,1-2H3;1H/t16-,17-,25-,26+;/m0./s1
• InChIKey: HIRNFXUWXDCVRZ-CWIAUPAXSA-N
• XLogP: 5.63
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride?

The IUPAC name of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride (CID 44535769) is (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride.

What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride?

The canonical SMILES for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride is CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1cc(-c2ccccc2F)nc2ccc(OC)cc12.Cl.

What is the InChIKey of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride?

The InChIKey is HIRNFXUWXDCVRZ-CWIAUPAXSA-N. The full InChI is InChI=1S/C26H29FN2O2.ClH/c1-3-16-15-29-11-10-17(16)12-25(29)26(30)21-14-24(19-6-4-5-7-22(19)27)28-23-9-8-18(31-2)13-20(21)23;/h4-9,13-14,16-17,25-26,30H,3,10-12,15H2,1-2H3;1H/t16-,17-,25-,26+;/m0./s1.

What are the key properties of (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride?

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride has a molecular weight of 456.99 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[2-(2-fluorophenyl)-6-methoxyquinolin-4-yl]methanol;hydrochloride is sourced from PubChem (CID 44535769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).