N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide

C21H22N2O5 — CID 3850668

IUPACN-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-27-10-3-6-15(16(7-10)28-2)22-17(24)9-23-20(25)18-11-4-5-12(14-8-13(11)14)19(18)21(23)26/h3-7,11-14,18-19H,8-9H2,1-2H3,(H,22,24)
InChIKeyBMRXZYSNMYNZPM-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.70
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide

N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide (PubChem CID 3850668) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
PubChem CID3850668
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide
SMILESCOc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(OC)c1
InChIInChI=1S/C21H22N2O5/c1-27-10-3-6-15(16(7-10)28-2)22-17(24)9-23-20(25)18-11-4-5-12(14-8-13(11)14)19(18)21(23)26/h3-7,11-14,18-19H,8-9H2,1-2H3,(H,22,24)
InChIKeyBMRXZYSNMYNZPM-UHFFFAOYSA-N
XLogP1.70
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.70
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'}

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Related Compounds

N-(2,4-dimethoxyphenyl)-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 98159653
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxyphenyl)acetamide
CID 124718906
2-[(1R,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxyphenyl)acetamide
CID 50904210
2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(2-methoxyphenyl)acetamide
CID 124718908
N-(5-chloro-2-methoxyphenyl)-2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124716529
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-(2,5-dimethoxyphenyl)-2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 6600773
N-(2,5-dimethoxyphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98232752
N-(2,5-dimethoxyphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 2924640
N-(2,4-dichlorophenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 98160848
2-[(2R,6R)-2,6-diethyl-3,5-dioxothiomorpholin-4-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 2148321

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide (CID 3850668) is N-(2,4-dimethoxyphenyl)-2-(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-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide is COc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
The InChIKey is BMRXZYSNMYNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-10-3-6-15(16(7-10)28-2)22-17(24)9-23-20(25)18-11-4-5-12(14-8-13(11)14)19(18)21(23)26/h3-7,11-14,18-19H,8-9H2,1-2H3,(H,22,24).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide?
N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide has a molecular weight of 382.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetamide is sourced from PubChem (CID 3850668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).