[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

C28H25NO6 — CID 124722819

IUPAC[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
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25NO6/c30-23(17-6-8-18(9-7-17)34-14-16-4-2-1-3-5-16)15-35-24(31)13-29-27(32)25-19-10-11-20(22-12-21(19)22)26(25)28(29)33/h1-11,19-22,25-26H,12-15H2/t19-,20-,21-,22+,25+,26+/m0/s1
InChIKeySROITKSJVCPXIX-SMUBTKMISA-N
MW471.51 g/mol
LogP3.04
Rot. Bonds8

About [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

[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 (PubChem CID 124722819) has the molecular formula C28H25NO6 and a molecular weight of 471.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124722819
Molecular FormulaC28H25NO6
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name[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
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H25NO6/c30-23(17-6-8-18(9-7-17)34-14-16-4-2-1-3-5-16)15-35-24(31)13-29-27(32)25-19-10-11-20(22-12-21(19)22)26(25)28(29)33/h1-11,19-22,25-26H,12-15H2/t19-,20-,21-,22+,25+,26+/m0/s1
InChIKeySROITKSJVCPXIX-SMUBTKMISA-N
XLogP3.04
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] (2S)-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-3-phenylpropanoate
CID 124714406
[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-oxo-2-(4-phenylmethoxyphenyl)ethyl] 4-[(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 124723884
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoate
CID 4669130
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 2-[(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 98278354
[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
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 100810031
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] 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
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646018
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)OCC(=O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of [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?
The InChIKey is SROITKSJVCPXIX-SMUBTKMISA-N. The full InChI is InChI=1S/C28H25NO6/c30-23(17-6-8-18(9-7-17)34-14-16-4-2-1-3-5-16)15-35-24(31)13-29-27(32)25-19-10-11-20(22-12-21(19)22)26(25)28(29)33/h1-11,19-22,25-26H,12-15H2/t19-,20-,21-,22+,25+,26+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 471.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 124722819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).