phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate

C22H21NO5 — CID 2906152

IUPACphenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H21NO5/c24-17(12-4-2-1-3-5-12)11-28-18(25)8-9-23-21(26)19-13-6-7-14(16-10-15(13)16)20(19)22(23)27/h1-7,13-16,19-20H,8-11H2
InChIKeyRAFNPBWVCMXROC-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.86
Rot. Bonds6

About phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate

phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (PubChem CID 2906152) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.

Molecular Properties

Compound Namephenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
PubChem CID2906152
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namephenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
SMILESO=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1
InChIInChI=1S/C22H21NO5/c24-17(12-4-2-1-3-5-12)11-28-18(25)8-9-23-21(26)19-13-6-7-14(16-10-15(13)16)20(19)22(23)27/h1-7,13-16,19-20H,8-11H2
InChIKeyRAFNPBWVCMXROC-UHFFFAOYSA-N
XLogP1.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124718563
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98136223
phenacyl 6-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]hexanoate
CID 98279332
[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98122854
[2-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 50904258
[2-(4-nitrophenyl)-2-oxoethyl] 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 3725706
[2-(3-nitrophenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124717782
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 98142393
(2-oxo-2-thiophen-2-ylethyl) 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 3726609
phenyl 3-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanoate
CID 124720836
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)propanoate
CID 3122305
[2-oxo-2-(4-phenylphenyl)ethyl] 3-[(1R,2S,6S,7R,8S,9S)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 100885935

Frequently Asked Questions

What is the IUPAC name of phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The IUPAC name of phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate (CID 2906152) is phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate.
What is the SMILES notation for phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The canonical SMILES for phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is O=C(CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
The InChIKey is RAFNPBWVCMXROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-17(12-4-2-1-3-5-12)11-28-18(25)8-9-23-21(26)19-13-6-7-14(16-10-15(13)16)20(19)22(23)27/h1-7,13-16,19-20H,8-11H2.
What are the key properties of phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate?
phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate has a molecular weight of 379.41 g/mol, XLogP of 1.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate is sourced from PubChem (CID 2906152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).