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

C22H28N2O2 — CID 163523086

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

4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline (PubChem CID 163523086) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
• PubChem CID: 163523086
• Molecular Formula: C22H28N2O2
• Molecular Weight: 352.48 g/mol
• Exact Mass: 352.22
• IUPAC Name: 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline
• SMILES: C=CC1CN2CCC1CC2(C)[C@@H](OC)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C22H28N2O2/c1-5-15-14-24-11-9-16(15)13-22(24,2)21(26-4)18-8-10-23-20-7-6-17(25-3)12-19(18)20/h5-8,10,12,15-16,21H,1,9,11,13-14H2,2-4H3/t15?,16?,21-,22?/m0/s1
• InChIKey: DMNDKQAJVRSWDB-TXLIHVFHSA-N
• XLogP: 4.22
• TPSA: 34.59 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.48
LogP ≤ 5	4.22
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-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline?

The IUPAC name of 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline (CID 163523086) is 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline.

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

The canonical SMILES for 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline is C=CC1CN2CCC1CC2(C)[C@@H](OC)c1ccnc2ccc(OC)cc12.

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

The InChIKey is DMNDKQAJVRSWDB-TXLIHVFHSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-5-15-14-24-11-9-16(15)13-22(24,2)21(26-4)18-8-10-23-20-7-6-17(25-3)12-19(18)20/h5-8,10,12,15-16,21H,1,9,11,13-14H2,2-4H3/t15?,16?,21-,22?/m0/s1.

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

4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline has a molecular weight of 352.48 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(S)-(5-ethenyl-2-methyl-1-azabicyclo[2.2.2]octan-2-yl)-methoxymethyl]-6-methoxyquinoline is sourced from PubChem (CID 163523086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).