4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

C26H27ClN2O2 — CID 54312801

About 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (PubChem CID 54312801) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• PubChem CID: 54312801
• Molecular Formula: C26H27ClN2O2
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.18
• IUPAC Name: 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H27ClN2O2/c1-3-17-16-29-13-11-18(17)14-25(29)26(31-20-6-4-19(27)5-7-20)22-10-12-28-24-9-8-21(30-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3/t17-,18-,25-,26+/m0/s1
• InChIKey: SMBWQWPVIZMVDI-NKSQBKDSSA-N
• XLogP: 5.91
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The IUPAC name of 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (CID 54312801) is 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](Oc1ccc(Cl)cc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The InChIKey is SMBWQWPVIZMVDI-NKSQBKDSSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-3-17-16-29-13-11-18(17)14-25(29)26(31-20-6-4-19(27)5-7-20)22-10-12-28-24-9-8-21(30-2)15-23(22)24/h3-10,12,15,17-18,25-26H,1,11,13-14,16H2,2H3/t17-,18-,25-,26+/m0/s1.

What are the key properties of 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline has a molecular weight of 434.97 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-(4-chlorophenoxy)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 54312801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).