[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid

C31H29N3O5 — CID 118513193

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
SMILESO=Cc1ccc2c(c1)oc(=O)n2C/C=C/c1ccc(-c2ccccc2)c(N(C(=O)O)[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C31H29N3O5/c35-20-22-9-11-26-29(18-22)39-31(38)33(26)14-4-5-21-8-10-25(23-6-2-1-3-7-23)27(17-21)34(30(36)37)28-19-32-15-12-24(28)13-16-32/h1-11,17-18,20,24,28H,12-16,19H2,(H,36,37)/b5-4+/t28-/m0/s1
InChIKeyCIWZLDOMFXRZJG-WHIPERCESA-N
MW523.59 g/mol
LogP5.37
Rot. Bonds7

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid

[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid (PubChem CID 118513193) has the molecular formula C31H29N3O5 and a molecular weight of 523.59 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
PubChem CID118513193
Molecular FormulaC31H29N3O5
Molecular Weight523.59 g/mol
Exact Mass523.21
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid
SMILESO=Cc1ccc2c(c1)oc(=O)n2C/C=C/c1ccc(-c2ccccc2)c(N(C(=O)O)[C@H]2CN3CCC2CC3)c1
InChIInChI=1S/C31H29N3O5/c35-20-22-9-11-26-29(18-22)39-31(38)33(26)14-4-5-21-8-10-25(23-6-2-1-3-7-23)27(17-21)34(30(36)37)28-19-32-15-12-24(28)13-16-32/h1-11,17-18,20,24,28H,12-16,19H2,(H,36,37)/b5-4+/t28-/m0/s1
InChIKeyCIWZLDOMFXRZJG-WHIPERCESA-N
XLogP5.37
TPSA95.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid (CID 118513193) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid is O=Cc1ccc2c(c1)oc(=O)n2C/C=C/c1ccc(-c2ccccc2)c(N(C(=O)O)[C@H]2CN3CCC2CC3)c1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
The InChIKey is CIWZLDOMFXRZJG-WHIPERCESA-N. The full InChI is InChI=1S/C31H29N3O5/c35-20-22-9-11-26-29(18-22)39-31(38)33(26)14-4-5-21-8-10-25(23-6-2-1-3-7-23)27(17-21)34(30(36)37)28-19-32-15-12-24(28)13-16-32/h1-11,17-18,20,24,28H,12-16,19H2,(H,36,37)/b5-4+/t28-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid has a molecular weight of 523.59 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl]-[5-[(E)-3-(6-formyl-2-oxo-1,3-benzoxazol-3-yl)prop-1-enyl]-2-phenylphenyl]carbamic acid is sourced from PubChem (CID 118513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).