[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

C23H23NO5 — CID 98142860

IUPAC[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C23H23NO5/c1-11-3-4-13(7-12(11)2)18(25)10-29-19(26)9-24-22(27)20-14-5-6-15(17-8-16(14)17)21(20)23(24)28/h3-7,14-17,20-21H,8-10H2,1-2H3/t14-,15+,16-,17-,20+,21-/m1/s1
InChIKeyILMMIRAIHIAOLO-OWVDYMSYSA-N
MW393.44 g/mol
LogP2.08
Rot. Bonds5

About [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (PubChem CID 98142860) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.

Molecular Properties

Compound Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
PubChem CID98142860
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
SMILESCc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C23H23NO5/c1-11-3-4-13(7-12(11)2)18(25)10-29-19(26)9-24-22(27)20-14-5-6-15(17-8-16(14)17)21(20)23(24)28/h3-7,14-17,20-21H,8-10H2,1-2H3/t14-,15+,16-,17-,20+,21-/m1/s1
InChIKeyILMMIRAIHIAOLO-OWVDYMSYSA-N
XLogP2.08
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.08
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-(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-(2,5-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124712359
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3342851
[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-bromophenyl)-2-oxoethyl] 2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124762932
(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3333203
[2-(3,4-dimethylphenyl)-2-oxoethyl] 3-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98136339
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124722450
[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-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124722819
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)-4-methylsulfanylbutanoate
CID 3829254

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The IUPAC name of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate (CID 98142860) is [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate.
What is the SMILES notation for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The canonical SMILES for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is Cc1ccc(C(=O)COC(=O)CN2C(=O)[C@@H]3[C@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1C.
What is the InChIKey of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
The InChIKey is ILMMIRAIHIAOLO-OWVDYMSYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-11-3-4-13(7-12(11)2)18(25)10-29-19(26)9-24-22(27)20-14-5-6-15(17-8-16(14)17)21(20)23(24)28/h3-7,14-17,20-21H,8-10H2,1-2H3/t14-,15+,16-,17-,20+,21-/m1/s1.
What are the key properties of [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate?
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate has a molecular weight of 393.44 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate is sourced from PubChem (CID 98142860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).