(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide

C20H22N2O3 — CID 98304386

IUPAC(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c1
InChIInChI=1S/C20H22N2O3/c1-11-4-3-5-15(10-11)21-18(23)12(2)22-19(24)16-13-6-7-14(9-8-13)17(16)20(22)25/h3-7,10,12-14,16-17H,8-9H2,1-2H3,(H,21,23)/t12-,13+,14+,16-,17+/m1/s1
InChIKeyXCDJPJHKZNYUMT-PYOKUCOHSA-N
MW338.41 g/mol
LogP2.52
Rot. Bonds3

About (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide

(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide (PubChem CID 98304386) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
PubChem CID98304386
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c1
InChIInChI=1S/C20H22N2O3/c1-11-4-3-5-15(10-11)21-18(23)12(2)22-19(24)16-13-6-7-14(9-8-13)17(16)20(22)25/h3-7,10,12-14,16-17H,8-9H2,1-2H3,(H,21,23)/t12-,13+,14+,16-,17+/m1/s1
InChIKeyXCDJPJHKZNYUMT-PYOKUCOHSA-N
XLogP2.52
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.52
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

(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)butanamide
CID 98305113
(2R)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)-3-phenylpropanamide
CID 98304746
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304494
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 98232283
(2R)-N-(3-acetylphenyl)-2-[(1R,2S,6R,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]propanamide
CID 98089476
1-[(1S)-1-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-2-phenylethyl]-3-(3-methylphenyl)urea
CID 129450389
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98304505
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(9-oxofluoren-2-yl)propanamide
CID 98208570
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
N-(4-chlorophenyl)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanamide
CID 18851892
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinoxalin-6-ylpropanamide
CID 98123597
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 53276809

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
The IUPAC name of (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide (CID 98304386) is (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@@H](C)N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)c1.
What is the InChIKey of (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
The InChIKey is XCDJPJHKZNYUMT-PYOKUCOHSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-11-4-3-5-15(10-11)21-18(23)12(2)22-19(24)16-13-6-7-14(9-8-13)17(16)20(22)25/h3-7,10,12-14,16-17H,8-9H2,1-2H3,(H,21,23)/t12-,13+,14+,16-,17+/m1/s1.
What are the key properties of (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 338.41 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 98304386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).