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

C27H26N2O4 — CID 98106836

IUPACN-[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
SMILESCc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C27H26N2O4/c1-14-4-3-5-15(2)25(14)33-17-8-6-16(7-9-17)28-22(30)13-29-26(31)23-18-10-11-19(21-12-20(18)21)24(23)27(29)32/h3-11,18-21,23-24H,12-13H2,1-2H3,(H,28,30)/t18-,19-,20-,21-,23+,24+/m1/s1
InChIKeyRFOOTUNYWQMRHI-XPUPLBFISA-N
MW442.52 g/mol
LogP4.09
Rot. Bonds5

About 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

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 (PubChem CID 98106836) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID98106836
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC NameN-[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
SMILESCc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)cc1
InChIInChI=1S/C27H26N2O4/c1-14-4-3-5-15(2)25(14)33-17-8-6-16(7-9-17)28-22(30)13-29-26(31)23-18-10-11-19(21-12-20(18)21)24(23)27(29)32/h3-11,18-21,23-24H,12-13H2,1-2H3,(H,28,30)/t18-,19-,20-,21-,23+,24+/m1/s1
InChIKeyRFOOTUNYWQMRHI-XPUPLBFISA-N
XLogP4.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[(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
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,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-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
CID 5205082
N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124714036
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,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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1Oc1ccc(NC(=O)CN2C(=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 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?
The InChIKey is RFOOTUNYWQMRHI-XPUPLBFISA-N. The full InChI is InChI=1S/C27H26N2O4/c1-14-4-3-5-15(2)25(14)33-17-8-6-16(7-9-17)28-22(30)13-29-26(31)23-18-10-11-19(21-12-20(18)21)24(23)27(29)32/h3-11,18-21,23-24H,12-13H2,1-2H3,(H,28,30)/t18-,19-,20-,21-,23+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 442.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98106836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).