[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate

C32H31N3O5 — CID 139450455

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate (PubChem CID 139450455) has the molecular formula C32H31N3O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate
• PubChem CID: 139450455
• Molecular Formula: C32H31N3O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.23
• IUPAC Name: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate
• SMILES: O=Cc1ccc2c(c1)oc(=O)n2CC/C=C/c1ccc(-c2ccccc2)c(NC(=O)O[C@H]2CN3CCC2CC3)c1
• InChI: InChI=1S/C32H31N3O5/c36-21-23-10-12-28-29(19-23)40-32(38)35(28)15-5-4-6-22-9-11-26(24-7-2-1-3-8-24)27(18-22)33-31(37)39-30-20-34-16-13-25(30)14-17-34/h1-4,6-12,18-19,21,25,30H,5,13-17,20H2,(H,33,37)/b6-4+/t30-/m0/s1
• InChIKey: JCVPRSXJEAATJJ-SJRYVSJISA-N
• XLogP: 5.82
• TPSA: 93.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate (CID 139450455) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate is O=Cc1ccc2c(c1)oc(=O)n2CC/C=C/c1ccc(-c2ccccc2)c(NC(=O)O[C@H]2CN3CCC2CC3)c1.

What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

The InChIKey is JCVPRSXJEAATJJ-SJRYVSJISA-N. The full InChI is InChI=1S/C32H31N3O5/c36-21-23-10-12-28-29(19-23)40-32(38)35(28)15-5-4-6-22-9-11-26(24-7-2-1-3-8-24)27(18-22)33-31(37)39-30-20-34-16-13-25(30)14-17-34/h1-4,6-12,18-19,21,25,30H,5,13-17,20H2,(H,33,37)/b6-4+/t30-/m0/s1.

What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate?

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate has a molecular weight of 537.62 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-[(E)-4-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)but-1-enyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 139450455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).