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

C18H18N2O3 — CID 5134234

IUPAC2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-10-2-6-13(7-3-10)19-14(21)9-20-17(22)15-11-4-5-12(8-11)16(15)18(20)23/h2-7,11-12,15-16H,8-9H2,1H3,(H,19,21)
InChIKeyPGPWXNDTKMGRJR-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.74
Rot. Bonds3

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

2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide (PubChem CID 5134234) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide
PubChem CID5134234
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C18H18N2O3/c1-10-2-6-13(7-3-10)19-14(21)9-20-17(22)15-11-4-5-12(8-11)16(15)18(20)23/h2-7,11-12,15-16H,8-9H2,1H3,(H,19,21)
InChIKeyPGPWXNDTKMGRJR-UHFFFAOYSA-N
XLogP1.74
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.74
H-Bond Donors ≤ 51
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

3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)-N-(2-ethylphenyl)propanamide
CID 3776698
(2S,3S)-3-(4-acetamidophenyl)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium
CID 23647706
(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(N-methylacetamido)phenyl]-1-oxobutan-2-aminium
CID 23647710
(3R,3aR,6aR)-2-[(E)-3-[4-(methylamino)phenyl]prop-2-enoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155803080
(3R,3aR,6aR)-2-[3-[4-(dimethylamino)phenyl]propanoyl]-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 155803084
1-(4-Methylphenyl)-3-[(4-methylphenyl)amino]-2,5-pyrrolidinedione
CID 2927700
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 2708827
2-(1,3-dioxo-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindol-2(3H)-yl)-4-methyl-N-phenylpentanamide
CID 2967437
N-(2,6-dimethylphenyl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 4826486
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(3-methylphenyl)butanamide
CID 6463056
4-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methylphenyl)butanamide
CID 6464187
1-(4-Methylphenyl)-3-(phenylamino)pyrrolidine-2,5-dione
CID 2855947

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide (CID 5134234) is 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide?
The InChIKey is PGPWXNDTKMGRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-10-2-6-13(7-3-10)19-14(21)9-20-17(22)15-11-4-5-12(8-11)16(15)18(20)23/h2-7,11-12,15-16H,8-9H2,1H3,(H,19,21).
What are the key properties of 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide?
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide has a molecular weight of 310.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5134234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).