3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol

C18H26N2O3 — CID 163268113

IUPAC3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol
SMILESC=C/C=C1/C(=O)N(C2CCC(=C)NC2=O)C/C1=C(/C)CC.CO
InChIInChI=1S/C17H22N2O2.CH4O/c1-5-7-13-14(11(3)6-2)10-19(17(13)21)15-9-8-12(4)18-16(15)20;1-2/h5,7,15H,1,4,6,8-10H2,2-3H3,(H,18,20);2H,1H3/b13-7+,14-11+;
InChIKeyGLLOCIFWGSGWFY-BMWDNWQGSA-N
MW318.42 g/mol
LogP2.07
Rot. Bonds3

About 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol

3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol (PubChem CID 163268113) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol.

Molecular Properties

Compound Name3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol
PubChem CID163268113
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol
SMILESC=C/C=C1/C(=O)N(C2CCC(=C)NC2=O)C/C1=C(/C)CC.CO
InChIInChI=1S/C17H22N2O2.CH4O/c1-5-7-13-14(11(3)6-2)10-19(17(13)21)15-9-8-12(4)18-16(15)20;1-2/h5,7,15H,1,4,6,8-10H2,2-3H3,(H,18,20);2H,1H3/b13-7+,14-11+;
InChIKeyGLLOCIFWGSGWFY-BMWDNWQGSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3E)-3-(3-methylbut-2-enylidene)-4-methylidene-2-oxopyrrolidin-1-yl]piperidine-2,6-dione
CID 144997340
(3E,4E)-3,4-di(ethylidene)-1-[(3R)-6-methylidene-2-oxopiperidin-3-yl]pyrrolidine-2,5-dione;ethane
CID 163267583
6-ethyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 167146482
5-acetyl-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 165102713
3-[(3Z,4E)-3-(1-aminoprop-2-enylidene)-2-methylidene-5-oxo-4-prop-2-enylidenepyrrolidin-1-yl]piperidine-2,6-dione
CID 154993594
acetylene;ethane;3-(4-ethenyl-3-ethyl-5-oxo-2H-pyrrol-1-yl)piperidine-2,6-dione
CID 176988345
5-[(1S,2S)-2-[ethyl(methyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 158638504
3-(1,3-dihydroisoindol-2-yl)-6-methylidenepiperidin-2-one
CID 170009468
5-tert-butyl-7-fluoro-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 161388015
5-[(1S,2R)-2-(2-hydroxyethylamino)cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 162225975
5-(2-methoxyethoxy)-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 156729357
5-[(1R,2R)-2-[(3-hydroxy-3-methylbutyl)amino]cyclohexyl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 153245795

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol?
The IUPAC name of 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol (CID 163268113) is 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol.
What is the SMILES notation for 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol?
The canonical SMILES for 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol is C=C/C=C1/C(=O)N(C2CCC(=C)NC2=O)C/C1=C(/C)CC.CO.
What is the InChIKey of 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol?
The InChIKey is GLLOCIFWGSGWFY-BMWDNWQGSA-N. The full InChI is InChI=1S/C17H22N2O2.CH4O/c1-5-7-13-14(11(3)6-2)10-19(17(13)21)15-9-8-12(4)18-16(15)20;1-2/h5,7,15H,1,4,6,8-10H2,2-3H3,(H,18,20);2H,1H3/b13-7+,14-11+;.
What are the key properties of 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol?
3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol has a molecular weight of 318.42 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,4Z)-4-butan-2-ylidene-2-oxo-3-prop-2-enylidenepyrrolidin-1-yl]-6-methylidenepiperidin-2-one;methanol is sourced from PubChem (CID 163268113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).