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

C19H20N2O3 — CID 98208587

IUPAC3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C19H20N2O3/c1-11-3-2-4-14(9-11)20-15(22)7-8-21-18(23)16-12-5-6-13(10-12)17(16)19(21)24/h2-6,9,12-13,16-17H,7-8,10H2,1H3,(H,20,22)/t12-,13-,16-,17+/m0/s1
InChIKeyFFCDJPNNTYBAHH-MGBSGCIJSA-N
MW324.38 g/mol
LogP2.13
Rot. Bonds4

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

3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide (PubChem CID 98208587) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
PubChem CID98208587
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1
InChIInChI=1S/C19H20N2O3/c1-11-3-2-4-14(9-11)20-15(22)7-8-21-18(23)16-12-5-6-13(10-12)17(16)19(21)24/h2-6,9,12-13,16-17H,7-8,10H2,1H3,(H,20,22)/t12-,13-,16-,17+/m0/s1
InChIKeyFFCDJPNNTYBAHH-MGBSGCIJSA-N
XLogP2.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.13
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

2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
N-(3,5-dimethylphenyl)-3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 11893435
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)propanamide
CID 22107718
N-(3-chloro-4-methylphenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98592136
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
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(6-methyl-2-pyridinyl)propanamide
CID 98224496
3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methylphenyl)propanamide
CID 6541994
N-(2,6-difluorophenyl)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98394477
methyl 4-[3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoylamino]benzoate
CID 23375227
2-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(3-methylphenyl)acetamide
CID 124714082
N-(4-bromo-2,5-dimethylphenyl)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98166095
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide (CID 98208587) is 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)c1.
What is the InChIKey of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
The InChIKey is FFCDJPNNTYBAHH-MGBSGCIJSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-11-3-2-4-14(9-11)20-15(22)7-8-21-18(23)16-12-5-6-13(10-12)17(16)19(21)24/h2-6,9,12-13,16-17H,7-8,10H2,1H3,(H,20,22)/t12-,13-,16-,17+/m0/s1.
What are the key properties of 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide?
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide has a molecular weight of 324.38 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 98208587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).