[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

C23H23NO5 — CID 50904258

IUPAC[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
SMILESCc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H23NO5/c1-12-2-4-13(5-3-12)18(25)11-29-19(26)8-9-24-22(27)20-14-6-7-15(17-10-16(14)17)21(20)23(24)28/h2-7,14-17,20-21H,8-11H2,1H3/t14-,15+,16-,17-,20-,21+/m1/s1
InChIKeyQRDAQKFOOJDULX-CHYNRVTJSA-N
MW393.44 g/mol
LogP2.16
Rot. Bonds6

About [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

[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 (PubChem CID 50904258) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID50904258
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[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
SMILESCc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H23NO5/c1-12-2-4-13(5-3-12)18(25)11-29-19(26)8-9-24-22(27)20-14-6-7-15(17-10-16(14)17)21(20)23(24)28/h2-7,14-17,20-21H,8-11H2,1H3/t14-,15+,16-,17-,20-,21+/m1/s1
InChIKeyQRDAQKFOOJDULX-CHYNRVTJSA-N
XLogP2.16
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.16
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'}

Analyze [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 with MolForge

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Related Compounds

[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-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 3-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 2906152
[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-(4-methylphenyl)-2-oxoethyl] 3-[(1S,2R,6R,7S,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 98120719
[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
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-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
[2-(4-methylphenyl)-2-oxoethyl] 4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)cyclohexane-1-carboxylate
CID 4680853
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2906598
[2-(4-methylphenyl)-2-oxoethyl] 4-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124713222

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(C(=O)COC(=O)CCN2C(=O)[C@@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1.
What is the InChIKey of [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?
The InChIKey is QRDAQKFOOJDULX-CHYNRVTJSA-N. The full InChI is InChI=1S/C23H23NO5/c1-12-2-4-13(5-3-12)18(25)11-29-19(26)8-9-24-22(27)20-14-6-7-15(17-10-16(14)17)21(20)23(24)28/h2-7,14-17,20-21H,8-11H2,1H3/t14-,15+,16-,17-,20-,21+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 393.44 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 50904258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).