[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

C28H25NO5 — CID 124722450

IUPAC[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
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C28H25NO5/c1-14-7-8-16(11-15(14)2)23(30)13-34-28(33)19-5-3-4-6-22(19)29-26(31)24-17-9-10-18(21-12-20(17)21)25(24)27(29)32/h3-11,17-18,20-21,24-25H,12-13H2,1-2H3/t17-,18-,20-,21-,24-,25+/m0/s1
InChIKeyRJEANBDHEYEOHB-MMXQZFIYSA-N
MW455.51 g/mol
LogP3.90
Rot. Bonds5

About [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

[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 (PubChem CID 124722450) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID124722450
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name[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
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@@H]3C2=O)cc1C
InChIInChI=1S/C28H25NO5/c1-14-7-8-16(11-15(14)2)23(30)13-34-28(33)19-5-3-4-6-22(19)29-26(31)24-17-9-10-18(21-12-20(17)21)25(24)27(29)32/h3-11,17-18,20-21,24-25H,12-13H2,1-2H3/t17-,18-,20-,21-,24-,25+/m0/s1
InChIKeyRJEANBDHEYEOHB-MMXQZFIYSA-N
XLogP3.90
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.90
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-(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 with MolForge

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98183610
[2-(4-methylphenyl)-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]benzoate
CID 124723282
phenacyl 2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124712503
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)benzoate
CID 2924783
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 40735699
[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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216888
[2-(3,4-dimethylphenyl)-2-oxoethyl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1216887
[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-(4-nitrophenoxy)phenyl]-2-oxoethyl] 2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 98278344
[4-[2-[2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)benzoyl]oxyacetyl]phenyl] furan-2-carboxylate
CID 19646012

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is Cc1ccc(C(=O)COC(=O)c2ccccc2N2C(=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,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate?
The InChIKey is RJEANBDHEYEOHB-MMXQZFIYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-14-7-8-16(11-15(14)2)23(30)13-34-28(33)19-5-3-4-6-22(19)29-26(31)24-17-9-10-18(21-12-20(17)21)25(24)27(29)32/h3-11,17-18,20-21,24-25H,12-13H2,1-2H3/t17-,18-,20-,21-,24-,25+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 455.51 g/mol, XLogP of 3.90, 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,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate is sourced from PubChem (CID 124722450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).