(1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine

C32H34N3O2P — CID 46914134

About (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine

(1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine (PubChem CID 46914134) has the molecular formula C32H34N3O2P and a molecular weight of 523.62 g/mol. Its IUPAC name is (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine.

Molecular Properties

• Compound Name: (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine
• PubChem CID: 46914134
• Molecular Formula: C32H34N3O2P
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.24
• IUPAC Name: (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine
• SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C32H34N3O2P/c1-3-23-22-35-19-17-24(23)20-31(35)32(28-16-18-33-30-15-14-25(37-2)21-29(28)30)34-38(36,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h3-16,18,21,23-24,31-32H,1,17,19-20,22H2,2H3,(H,34,36)/t23-,24-,31+,32-/m0/s1
• InChIKey: IFCSAIUNYJAHQA-XGAXUMQWSA-N
• XLogP: 5.70
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.70
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 (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine?

The IUPAC name of (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine (CID 46914134) is (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine.

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

The canonical SMILES for (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccnc2ccc(OC)cc12.

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

The InChIKey is IFCSAIUNYJAHQA-XGAXUMQWSA-N. The full InChI is InChI=1S/C32H34N3O2P/c1-3-23-22-35-19-17-24(23)20-31(35)32(28-16-18-33-30-15-14-25(37-2)21-29(28)30)34-38(36,26-10-6-4-7-11-26)27-12-8-5-9-13-27/h3-16,18,21,23-24,31-32H,1,17,19-20,22H2,2H3,(H,34,36)/t23-,24-,31+,32-/m0/s1.

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

(1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine has a molecular weight of 523.62 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-diphenylphosphoryl-1-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-1-(6-methoxyquinolin-4-yl)methanamine is sourced from PubChem (CID 46914134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).