(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid

C31H32N2O5 — CID 68985103

About (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid

(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid (PubChem CID 68985103) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid
• PubChem CID: 68985103
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid
• SMILES: C=C[C@@H]1CN2CCC1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=C(O)c1ccc2cc(O)ccc2c1
• InChI: InChI=1S/C20H24N2O2.C11H8O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-6,12H,(H,13,14)/t13-,14?,19-,20-;/m1./s1
• InChIKey: CATAUTTVVMWSNF-ZSPVSSIQSA-N
• XLogP: 5.42
• TPSA: 103.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
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 (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid?

The IUPAC name of (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid (CID 68985103) is (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid.

What is the SMILES notation for (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid?

The canonical SMILES for (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid is C=C[C@@H]1CN2CCC1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O=C(O)c1ccc2cc(O)ccc2c1.

What is the InChIKey of (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid?

The InChIKey is CATAUTTVVMWSNF-ZSPVSSIQSA-N. The full InChI is InChI=1S/C20H24N2O2.C11H8O3/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-6,12H,(H,13,14)/t13-,14?,19-,20-;/m1./s1.

What are the key properties of (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid?

(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 5.42, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;6-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 68985103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).