N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide

C19H20N2O3 — CID 6541645

IUPACN-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccccc1C
InChIInChI=1S/C19H20N2O3/c1-11-5-3-4-6-15(11)20(12(2)22)10-21-18(23)16-13-7-8-14(9-13)17(16)19(21)24/h3-8,13-14,16-17H,9-10H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyZXUGUDUGTMBHNG-FSDCSDTHSA-N
MW324.38 g/mol
LogP2.11
Rot. Bonds3

About N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide

N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide (PubChem CID 6541645) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide
PubChem CID6541645
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide
SMILESCC(=O)N(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccccc1C
InChIInChI=1S/C19H20N2O3/c1-11-5-3-4-6-15(11)20(12(2)22)10-21-18(23)16-13-7-8-14(9-13)17(16)19(21)24/h3-8,13-14,16-17H,9-10H2,1-2H3/t13-,14+,16-,17-/m0/s1
InChIKeyZXUGUDUGTMBHNG-FSDCSDTHSA-N
XLogP2.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-methylphenyl)acetamide
CID 124712425
N-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98173487
N-(2,3-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]acetamide
CID 3393138
N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(2-ethylphenyl)acetamide
CID 124719495
N-(2,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 124715389
N-[[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-phenylacetamide
CID 98106110
4-[(dimethylamino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 24840615
N-(2,3-dimethylphenyl)-N-[[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]benzamide
CID 98320323
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-ethyl-N-naphthalen-1-ylacetamide
CID 55614658
N-(3,4-dimethylphenyl)-N-[[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]acetamide
CID 124715510
N-[[(1S,2R,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 124723291
N-[[(1S,2R,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]methyl]-N-(4-methylphenyl)acetamide
CID 98106107

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide?
The IUPAC name of N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide (CID 6541645) is N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide?
The canonical SMILES for N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide is CC(=O)N(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)c1ccccc1C.
What is the InChIKey of N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide?
The InChIKey is ZXUGUDUGTMBHNG-FSDCSDTHSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-11-5-3-4-6-15(11)20(12(2)22)10-21-18(23)16-13-7-8-14(9-13)17(16)19(21)24/h3-8,13-14,16-17H,9-10H2,1-2H3/t13-,14+,16-,17-/m0/s1.
What are the key properties of N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide?
N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide has a molecular weight of 324.38 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 6541645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).