4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

C34H35N2O4P — CID 102026462

About 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline

4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (PubChem CID 102026462) has the molecular formula C34H35N2O4P and a molecular weight of 566.64 g/mol. Its IUPAC name is 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

Molecular Properties

• Compound Name: 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• PubChem CID: 102026462
• Molecular Formula: C34H35N2O4P
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.23
• IUPAC Name: 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OP1O[C@@H](c2ccccc2)[C@H](c2ccccc2)O1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C34H35N2O4P/c1-3-23-22-36-19-17-26(23)20-31(36)34(28-16-18-35-30-15-14-27(37-2)21-29(28)30)40-41-38-32(24-10-6-4-7-11-24)33(39-41)25-12-8-5-9-13-25/h3-16,18,21,23,26,31-34H,1,17,19-20,22H2,2H3/t23-,26-,31-,32-,33-,34+/m0/s1
• InChIKey: ONUHYHWXMJTJFL-HIKLZYFXSA-N
• XLogP: 7.95
• TPSA: 53.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The IUPAC name of 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline (CID 102026462) is 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline.

What is the SMILES notation for 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The canonical SMILES for 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OP1O[C@@H](c2ccccc2)[C@H](c2ccccc2)O1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

The InChIKey is ONUHYHWXMJTJFL-HIKLZYFXSA-N. The full InChI is InChI=1S/C34H35N2O4P/c1-3-23-22-36-19-17-26(23)20-31(36)34(28-16-18-35-30-15-14-27(37-2)21-29(28)30)40-41-38-32(24-10-6-4-7-11-24)33(39-41)25-12-8-5-9-13-25/h3-16,18,21,23,26,31-34H,1,17,19-20,22H2,2H3/t23-,26-,31-,32-,33-,34+/m0/s1.

What are the key properties of 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline?

4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline has a molecular weight of 566.64 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(R)-[(4S,5S)-4,5-diphenyl-1,3,2-dioxaphospholan-2-yl]oxy-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline is sourced from PubChem (CID 102026462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).