2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide

C26H24N2O5 — CID 100808264

IUPAC2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide
SMILESCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H24N2O5/c1-32-15-6-8-17(9-7-15)33-16-4-2-14(3-5-16)27-22(29)13-28-25(30)23-18-10-11-19(21-12-20(18)21)24(23)26(28)31/h2-11,18-21,23-24H,12-13H2,1H3,(H,27,29)/t18-,19-,20-,21+,23+,24+/m1/s1
InChIKeyPTYLHMPCXAJLKJ-FRFYXRHDSA-N
MW444.49 g/mol
LogP3.48
Rot. Bonds6

About 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide

2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide (PubChem CID 100808264) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide
PubChem CID100808264
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Name2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide
SMILESCOc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C26H24N2O5/c1-32-15-6-8-17(9-7-15)33-16-4-2-14(3-5-16)27-22(29)13-28-25(30)23-18-10-11-19(21-12-20(18)21)24(23)26(28)31/h2-11,18-21,23-24H,12-13H2,1H3,(H,27,29)/t18-,19-,20-,21+,23+,24+/m1/s1
InChIKeyPTYLHMPCXAJLKJ-FRFYXRHDSA-N
XLogP3.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide with MolForge

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Related Compounds

2-[(1R,2R,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide
CID 100808267
2-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methylphenoxy)phenyl]acetamide
CID 124719443
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 98089693
N-[4-(4-tert-butylphenoxy)phenyl]-2-[(1S,2R,6R,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124716567
N-[4-(4-tert-butylphenoxy)phenyl]-2-[(1R,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98106829
N-[4-(4-tert-butylphenoxy)phenyl]-2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98106833
2-[(1R,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 100808330
2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 98106878
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]acetamide
CID 98106879
2-[(1R,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(4-ethoxyphenyl)acetamide
CID 23197999
N-[4-(2,6-dimethylphenoxy)phenyl]-2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98106836
2-[(1R,2S,6S,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 98113859

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?
The IUPAC name of 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide (CID 100808264) is 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?
The canonical SMILES for 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide is COc1ccc(Oc2ccc(NC(=O)CN3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@H]56)[C@@H]4C3=O)cc2)cc1.
What is the InChIKey of 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?
The InChIKey is PTYLHMPCXAJLKJ-FRFYXRHDSA-N. The full InChI is InChI=1S/C26H24N2O5/c1-32-15-6-8-17(9-7-15)33-16-4-2-14(3-5-16)27-22(29)13-28-25(30)23-18-10-11-19(21-12-20(18)21)24(23)26(28)31/h2-11,18-21,23-24H,12-13H2,1H3,(H,27,29)/t18-,19-,20-,21+,23+,24+/m1/s1.
What are the key properties of 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide?
2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide has a molecular weight of 444.49 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[4-(4-methoxyphenoxy)phenyl]acetamide is sourced from PubChem (CID 100808264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).