[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

C31H27NO5 — CID 124715764

IUPAC[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)C(=O)c1ccccc1
InChIInChI=1S/C31H27NO5/c1-18(28(33)20-10-6-3-7-11-20)37-31(36)21-12-14-23(15-13-21)32-29(34)26-22-16-24(19-8-4-2-5-9-19)25(17-22)27(26)30(32)35/h2-15,18,22,24-27H,16-17H2,1H3/t18-,22-,24+,25+,26+,27+/m0/s1
InChIKeyPOUUQZGFKYJEAO-SDRGBNJHSA-N
MW493.56 g/mol
LogP5.04
Rot. Bonds6

About [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate

[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (PubChem CID 124715764) has the molecular formula C31H27NO5 and a molecular weight of 493.56 g/mol. Its IUPAC name is [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
PubChem CID124715764
Molecular FormulaC31H27NO5
Molecular Weight493.56 g/mol
Exact Mass493.19
IUPAC Name[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
SMILESC[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)C(=O)c1ccccc1
InChIInChI=1S/C31H27NO5/c1-18(28(33)20-10-6-3-7-11-20)37-31(36)21-12-14-23(15-13-21)32-29(34)26-22-16-24(19-8-4-2-5-9-19)25(17-22)27(26)30(32)35/h2-15,18,22,24-27H,16-17H2,1H3/t18-,22-,24+,25+,26+,27+/m0/s1
InChIKeyPOUUQZGFKYJEAO-SDRGBNJHSA-N
XLogP5.04
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808219
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(1R,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124769672
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2S,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808166
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-[(1S,2R,6S,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 100808160
methyl 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98324170
phenacyl 4-[(1S,2R,6R,7S,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98183317
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280802
pentyl 4-(3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 19644829
decyl 4-[(1R,2S,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98106928
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R,8R)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98280836
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[(1R,2R,6S,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98319538
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98127047

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The IUPAC name of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate (CID 124715764) is [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is C[C@H](OC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4C[C@@H]([C@H]3C2=O)[C@@H](c2ccccc2)C4)cc1)C(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
The InChIKey is POUUQZGFKYJEAO-SDRGBNJHSA-N. The full InChI is InChI=1S/C31H27NO5/c1-18(28(33)20-10-6-3-7-11-20)37-31(36)21-12-14-23(15-13-21)32-29(34)26-22-16-24(19-8-4-2-5-9-19)25(17-22)27(26)30(32)35/h2-15,18,22,24-27H,16-17H2,1H3/t18-,22-,24+,25+,26+,27+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate?
[(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate has a molecular weight of 493.56 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-phenylpropan-2-yl] 4-[(1R,2R,6R,7R,8S)-3,5-dioxo-8-phenyl-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 124715764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).