(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate

C21H21NO4 — CID 3333203

IUPAC(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
SMILESCc1ccc(OC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1C
InChIInChI=1S/C21H21NO4/c1-10-3-4-12(7-11(10)2)26-17(23)9-22-20(24)18-13-5-6-14(16-8-15(13)16)19(18)21(22)25/h3-7,13-16,18-19H,8-9H2,1-2H3
InChIKeyAVCUPLNPQLZSGA-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.26
Rot. Bonds3

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

(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate (PubChem CID 3333203) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
PubChem CID3333203
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
SMILESCc1ccc(OC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1C
InChIInChI=1S/C21H21NO4/c1-10-3-4-12(7-11(10)2)26-17(23)9-22-20(24)18-13-5-6-14(16-8-15(13)16)19(18)21(22)25/h3-7,13-16,18-19H,8-9H2,1-2H3
InChIKeyAVCUPLNPQLZSGA-UHFFFAOYSA-N
XLogP2.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-3-methylphenyl) 2-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98278225
(4-chloro-3-methylphenyl) 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 98279411
phenyl 2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124536613
methyl 4-[2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetyl]oxybenzoate
CID 124715640
(5-methyl-2-oxochromen-7-yl) 2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 98151021
[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-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 124721032
[4-(2-methylbutan-2-yl)phenyl] 2-[(1S,2R,6S,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetate
CID 23197943
[2-(2,5-dimethylphenyl)-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]acetate
CID 124712359
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 3342851
methyl 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate
CID 2925250
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
CID 124715303

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The IUPAC name of (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate (CID 3333203) is (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate is Cc1ccc(OC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
The InChIKey is AVCUPLNPQLZSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-10-3-4-12(7-11(10)2)26-17(23)9-22-20(24)18-13-5-6-14(16-8-15(13)16)19(18)21(22)25/h3-7,13-16,18-19H,8-9H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate?
(3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate has a molecular weight of 351.40 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)acetate is sourced from PubChem (CID 3333203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).