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

C40H67AsN4O16 — CID 73415795

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

arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate (PubChem CID 73415795) has the molecular formula C40H67AsN4O16 and a molecular weight of 934.91 g/mol. Its IUPAC name is arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate.

Molecular Properties

• Compound Name: arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate
• PubChem CID: 73415795
• Molecular Formula: C40H67AsN4O16
• Molecular Weight: 934.91 g/mol
• Exact Mass: 934.38
• IUPAC Name: arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O.O.O.O.O.O.O=[As](O)(O)O
• InChI: InChI=1S/2C20H24N2O2.AsH3O4.8H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2-1(3,4)5;;;;;;;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H3,2,3,4,5);8*1H2/t2*13-,14-,19-,20+;;;;;;;;;/m00........./s1
• InChIKey: CDTWVNODIPITIB-QLOUZFAJSA-N
• XLogP: -2.42
• TPSA: 420.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	934.91
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate (CID 73415795) is arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate.

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

The canonical SMILES for arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.O.O.O.O.O.O.O.O.O=[As](O)(O)O.

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

The InChIKey is CDTWVNODIPITIB-QLOUZFAJSA-N. The full InChI is InChI=1S/2C20H24N2O2.AsH3O4.8H2O/c2*1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2-1(3,4)5;;;;;;;;/h2*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;(H3,2,3,4,5);8*1H2/t2*13-,14-,19-,20+;;;;;;;;;/m00........./s1.

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

arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate has a molecular weight of 934.91 g/mol, XLogP of -2.42, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for arsoric acid;bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);octahydrate is sourced from PubChem (CID 73415795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).