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

C15H20N2O3 — CID 98304512

IUPAC3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H20N2O3/c1-16(2)11(18)7-8-17-14(19)12-9-3-4-10(6-5-9)13(12)15(17)20/h3-4,9-10,12-13H,5-8H2,1-2H3/t9-,10-,12-,13+/m0/s1
InChIKeyPQVCPRQEKNGUQH-XRRVDJEJSA-N
MW276.34 g/mol
LogP0.66
Rot. Bonds3

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

3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide (PubChem CID 98304512) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide
PubChem CID98304512
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H20N2O3/c1-16(2)11(18)7-8-17-14(19)12-9-3-4-10(6-5-9)13(12)15(17)20/h3-4,9-10,12-13H,5-8H2,1-2H3/t9-,10-,12-,13+/m0/s1
InChIKeyPQVCPRQEKNGUQH-XRRVDJEJSA-N
XLogP0.66
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.66
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

3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N,N-dimethylpropanamide
CID 98423828
4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 53276792
(1R,2S,6S,7R)-4-(3-oxo-3-piperidin-1-ylpropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98304523
N,N-dicyclohexyl-3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98127607
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-diethylacetamide
CID 98304279
N,N-dibutyl-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98175978
(1R,2S,6R,7R)-4-(3-morpholin-4-yl-3-oxopropyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 129450185
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoic acid
CID 7058670
ethyl 3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 98186139
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 6924586
3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanoate
CID 18390020
(1R,2R,6S,7R)-4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719889

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide?
The IUPAC name of 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide (CID 98304512) is 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide is CN(C)C(=O)CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide?
The InChIKey is PQVCPRQEKNGUQH-XRRVDJEJSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-16(2)11(18)7-8-17-14(19)12-9-3-4-10(6-5-9)13(12)15(17)20/h3-4,9-10,12-13H,5-8H2,1-2H3/t9-,10-,12-,13+/m0/s1.
What are the key properties of 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide?
3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide has a molecular weight of 276.34 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 98304512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).