[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate

C31H30N2O4 — CID 68982970

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 68982970) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate
• PubChem CID: 68982970
• Molecular Formula: C31H30N2O4
• Molecular Weight: 494.59 g/mol
• Exact Mass: 494.22
• IUPAC Name: [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cc2ccccc2cc1O)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C31H30N2O4/c1-3-19-18-33-13-11-22(19)15-28(33)30(24-10-12-32-27-9-8-23(36-2)17-25(24)27)37-31(35)26-14-20-6-4-5-7-21(20)16-29(26)34/h3-10,12,14,16-17,19,22,28,30,34H,1,11,13,15,18H2,2H3/t19-,22-,28+,30-/m0/s1
• InChIKey: CUOBYBZVXKHKEN-QTFNUFKESA-N
• XLogP: 5.90
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.59
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate?

The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate (CID 68982970) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate.

What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate?

The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cc2ccccc2cc1O)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate?

The InChIKey is CUOBYBZVXKHKEN-QTFNUFKESA-N. The full InChI is InChI=1S/C31H30N2O4/c1-3-19-18-33-13-11-22(19)15-28(33)30(24-10-12-32-27-9-8-23(36-2)17-25(24)27)37-31(35)26-14-20-6-4-5-7-21(20)16-29(26)34/h3-10,12,14,16-17,19,22,28,30,34H,1,11,13,15,18H2,2H3/t19-,22-,28+,30-/m0/s1.

What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate?

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 494.59 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 68982970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).