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

C26H37N2O5P — CID 10051182

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

[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate (PubChem CID 10051182) has the molecular formula C26H37N2O5P and a molecular weight of 488.57 g/mol. Its IUPAC name is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate.

Molecular Properties

• Compound Name: [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate
• PubChem CID: 10051182
• Molecular Formula: C26H37N2O5P
• Molecular Weight: 488.57 g/mol
• Exact Mass: 488.24
• IUPAC Name: [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate
• SMILES: C=C[C@H]1CN2CCC1C[C@H]2[C@H](OP(=O)(OCCC)OCCC)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C26H37N2O5P/c1-5-14-31-34(29,32-15-6-2)33-26(25-16-20-11-13-28(25)18-19(20)7-3)22-10-12-27-24-9-8-21(30-4)17-23(22)24/h7-10,12,17,19-20,25-26H,3,5-6,11,13-16,18H2,1-2,4H3/t19-,20?,25-,26+/m0/s1
• InChIKey: GLDMTFUJFQHOCB-PBXIXSDQSA-N
• XLogP: 6.16
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate?

The IUPAC name of [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate (CID 10051182) is [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate.

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

The canonical SMILES for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate is C=C[C@H]1CN2CCC1C[C@H]2[C@H](OP(=O)(OCCC)OCCC)c1ccnc2ccc(OC)cc12.

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

The InChIKey is GLDMTFUJFQHOCB-PBXIXSDQSA-N. The full InChI is InChI=1S/C26H37N2O5P/c1-5-14-31-34(29,32-15-6-2)33-26(25-16-20-11-13-28(25)18-19(20)7-3)22-10-12-27-24-9-8-21(30-4)17-23(22)24/h7-10,12,17,19-20,25-26H,3,5-6,11,13-16,18H2,1-2,4H3/t19-,20?,25-,26+/m0/s1.

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

[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate has a molecular weight of 488.57 g/mol, XLogP of 6.16, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] dipropyl phosphate is sourced from PubChem (CID 10051182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).