[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

C21H22N2O5 — CID 124646863

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O5/c1-11-4-3-5-12(2)19(11)22-15(24)10-28-16(25)9-23-20(26)17-13-6-7-14(8-13)18(17)21(23)27/h3-7,13-14,17-18H,8-10H2,1-2H3,(H,22,24)/t13-,14-,17-,18-/m0/s1
InChIKeyYLUFSGIFRJARSP-USJZOSNVSA-N
MW382.42 g/mol
LogP1.59
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (PubChem CID 124646863) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
PubChem CID124646863
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
SMILESCc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C21H22N2O5/c1-11-4-3-5-12(2)19(11)22-15(24)10-28-16(25)9-23-20(26)17-13-6-7-14(8-13)18(17)21(23)27/h3-7,13-14,17-18H,8-10H2,1-2H3,(H,22,24)/t13-,14-,17-,18-/m0/s1
InChIKeyYLUFSGIFRJARSP-USJZOSNVSA-N
XLogP1.59
TPSA92.78 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 ≤ 51.59
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

[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 11937487
N-(2,6-dimethylphenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)acetamide
CID 53276734
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 11937494
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98641122
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 21175833
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 124581719
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906706
ethyl 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98176611
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
(2,3-dimethylphenyl) 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98388272
(2,3-dimethylphenyl) 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98388270
[2-(cycloheptylamino)-2-oxoethyl] 2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98362648

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate (CID 124646863) is [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is Cc1cccc(C)c1NC(=O)COC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
The InChIKey is YLUFSGIFRJARSP-USJZOSNVSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-11-4-3-5-12(2)19(11)22-15(24)10-28-16(25)9-23-20(26)17-13-6-7-14(8-13)18(17)21(23)27/h3-7,13-14,17-18H,8-10H2,1-2H3,(H,22,24)/t13-,14-,17-,18-/m0/s1.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate has a molecular weight of 382.42 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] 2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate is sourced from PubChem (CID 124646863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).