(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one

C21H25N3O — CID 143467381

IUPAC(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCCc1cc(/C=C2\C[C@@H]3CCCCN3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H25N3O/c1-3-17-10-16(7-8-20(17)23-13-15(2)22-14-23)11-18-12-19-6-4-5-9-24(19)21(18)25/h7-8,10-11,13-14,19H,3-6,9,12H2,1-2H3/b18-11+/t19-/m0/s1
InChIKeyLDWCBUKCZRGMIY-MVDPLZLPSA-N
MW335.45 g/mol
LogP3.91
Rot. Bonds3

About (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one

(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 143467381) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID143467381
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCCc1cc(/C=C2\C[C@@H]3CCCCN3C2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C21H25N3O/c1-3-17-10-16(7-8-20(17)23-13-15(2)22-14-23)11-18-12-19-6-4-5-9-24(19)21(18)25/h7-8,10-11,13-14,19H,3-6,9,12H2,1-2H3/b18-11+/t19-/m0/s1
InChIKeyLDWCBUKCZRGMIY-MVDPLZLPSA-N
XLogP3.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,5S,8aS)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5-(3,4,5-trifluorophenyl)-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 24781751
1-[(3R)-3,4-dihydro-2H-chromen-3-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 91116302
(3E,6S,9aR)-6-(2-fluorophenyl)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 71079782
(3E)-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6-(4-methoxyphenyl)-2,6,7,8,9,9a-hexahydro-1H-quinolizin-4-one
CID 69072979
4-[(3S)-3-[3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2-oxopiperidin-1-yl]pyrrolidin-1-yl]benzonitrile
CID 91264675
1-[(1S,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 91000841
1-(4-chloro-2-ethylphenyl)-4-methylimidazole
CID 146396670
(3E)-1-[(1S)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 70796691
(3E)-1-[(4S)-7-fluoro-3,4-dihydro-2H-chromen-4-yl]-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 58223191
(5S,8R)-5-(3,4-difluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 91101991
(3E)-1-[(1S)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one;(3E)-1-[(1R)-4-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one
CID 158794853
(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1S)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one;(3E)-3-[[3-methyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1-[(1R)-5-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-yl]piperidin-2-one
CID 161385831

Frequently Asked Questions

What is the IUPAC name of (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 143467381) is (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one is CCc1cc(/C=C2\C[C@@H]3CCCCN3C2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is LDWCBUKCZRGMIY-MVDPLZLPSA-N. The full InChI is InChI=1S/C21H25N3O/c1-3-17-10-16(7-8-20(17)23-13-15(2)22-14-23)11-18-12-19-6-4-5-9-24(19)21(18)25/h7-8,10-11,13-14,19H,3-6,9,12H2,1-2H3/b18-11+/t19-/m0/s1.
What are the key properties of (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one?
(2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 335.45 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,8aS)-2-[[3-ethyl-4-(4-methylimidazol-1-yl)phenyl]methylidene]-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 143467381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).