2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide

C55H70N3O2P — CID 138911186

About 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide

2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide (PubChem CID 138911186) has the molecular formula C55H70N3O2P and a molecular weight of 836.16 g/mol. Its IUPAC name is 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
• PubChem CID: 138911186
• Molecular Formula: C55H70N3O2P
• Molecular Weight: 836.16 g/mol
• Exact Mass: 835.52
• IUPAC Name: 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide
• SMILES: C=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccccc1P(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C55H70N3O2P/c1-15-35-34-58-25-23-36(35)26-48(58)50(44-22-24-56-47-21-20-41(60-14)33-46(44)47)57-51(59)45-18-16-17-19-49(45)61(42-29-37(52(2,3)4)27-38(30-42)53(5,6)7)43-31-39(54(8,9)10)28-40(32-43)55(11,12)13/h15-22,24,27-33,35-36,48,50H,1,23,25-26,34H2,2-14H3,(H,57,59)/t35?,36?,48?,50-/m0/s1
• InChIKey: QZNIOMHCGNGSDF-JOIVQQGZSA-N
• XLogP: 11.56
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.16
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?

The IUPAC name of 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide (CID 138911186) is 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide.

What is the SMILES notation for 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?

The canonical SMILES for 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide is C=CC1CN2CCC1CC2[C@@H](NC(=O)c1ccccc1P(c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?

The InChIKey is QZNIOMHCGNGSDF-JOIVQQGZSA-N. The full InChI is InChI=1S/C55H70N3O2P/c1-15-35-34-58-25-23-36(35)26-48(58)50(44-22-24-56-47-21-20-41(60-14)33-46(44)47)57-51(59)45-18-16-17-19-49(45)61(42-29-37(52(2,3)4)27-38(30-42)53(5,6)7)43-31-39(54(8,9)10)28-40(32-43)55(11,12)13/h15-22,24,27-33,35-36,48,50H,1,23,25-26,34H2,2-14H3,(H,57,59)/t35?,36?,48?,50-/m0/s1.

What are the key properties of 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide?

2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide has a molecular weight of 836.16 g/mol, XLogP of 11.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bis(3,5-ditert-butylphenyl)phosphanyl-N-[(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl]benzamide is sourced from PubChem (CID 138911186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).