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

C20H30IN3O6S — CID 70562797

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

azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide (PubChem CID 70562797) has the molecular formula C20H30IN3O6S and a molecular weight of 567.45 g/mol. Its IUPAC name is azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide.

Molecular Properties

• Compound Name: azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide
• PubChem CID: 70562797
• Molecular Formula: C20H30IN3O6S
• Molecular Weight: 567.45 g/mol
• Exact Mass: 567.09
• IUPAC Name: azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide
• SMILES: C=C[C@@H]1CN2CCC1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.I.N.O=S(=O)(O)O
• InChI: InChI=1S/C20H24N2O2.HI.H3N.H2O4S/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;;;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;1H3;(H2,1,2,3,4)/t13-,14?,19-,20-;;;/m1.../s1
• InChIKey: JSCRRBKLJMVQHT-SZBXXWQRSA-N
• XLogP: 3.30
• TPSA: 155.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.45
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide?

The IUPAC name of azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide (CID 70562797) is azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide.

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

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

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

The InChIKey is JSCRRBKLJMVQHT-SZBXXWQRSA-N. The full InChI is InChI=1S/C20H24N2O2.HI.H3N.H2O4S/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;;;1-5(2,3)4/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H;1H3;(H2,1,2,3,4)/t13-,14?,19-,20-;;;/m1.../s1.

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

azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide has a molecular weight of 567.45 g/mol, XLogP of 3.30, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide is sourced from PubChem (CID 70562797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).