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

C60H78N6O14P2 — CID 6453099

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

tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid (PubChem CID 6453099) has the molecular formula C60H78N6O14P2 and a molecular weight of 1169.26 g/mol. Its IUPAC name is tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid.

Molecular Properties

• Compound Name: tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid
• PubChem CID: 6453099
• Molecular Formula: C60H78N6O14P2
• Molecular Weight: 1169.26 g/mol
• Exact Mass: 1168.51
• IUPAC Name: tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid
• SMILES: C=C[C@@H]1CN2CC[C@@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1CN2CC[C@@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1CN2CC[C@@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.O=P(O)(O)O.O=P(O)(O)O
• InChI: InChI=1S/3C20H24N2O2.2H3O4P/c3*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*1-5(2,3)4/h3*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H3,1,2,3,4)/t3*13-,14-,19?,20+;;/m111../s1
• InChIKey: JGWCVXDJEMKYEA-YDLDJBKDSA-N
• XLogP: 7.66
• TPSA: 292.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.26
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid (CID 6453099) is tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid.

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

The canonical SMILES for tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid is C=C[C@@H]1CN2CC[C@@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1CN2CC[C@@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.C=C[C@@H]1CN2CC[C@@H]1CC2[C@@H](O)c1ccnc2ccc(OC)cc12.O=P(O)(O)O.O=P(O)(O)O.

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

The InChIKey is JGWCVXDJEMKYEA-YDLDJBKDSA-N. The full InChI is InChI=1S/3C20H24N2O2.2H3O4P/c3*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*1-5(2,3)4/h3*3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;2*(H3,1,2,3,4)/t3*13-,14-,19?,20+;;/m111../s1.

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

tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid has a molecular weight of 1169.26 g/mol, XLogP of 7.66, 12 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tris((S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);phosphoric acid is sourced from PubChem (CID 6453099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).