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Piperyline

PubChem CID: 636537

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Compound Synonyms Piperyline, Trichostachine, Trichostachin, Piperiline, Piperylin, Pyrroperine, 25924-78-1, Pyrrolidine, 1-piperoyl-, (E,E)-, UNII-GV0493SM38, (E,E)-Trichostachine, GV0493SM38, CHEBI:9691, DTXSID20180595, (2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one, 2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one, PYRROLIDINE, 1-((2E,4E)-5-(1,3-BENZODIOXOL-5-YL)-1-OXO-2,4-PENTADIENYL)-, 1-(5-(1,3-Benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)pyrrolidine, Pyrrolidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-, Piperyline, analytical standard, MEGxp0_000203, 1-Piperoyl-(E,E)-Pyrrolidine, CHEMBL1087296, N-[10-(13,14-Methylenedioxyphenyl)-7(E),9(Z)-pentadienoyl]-pyrrolidine, SCHEMBL16274586, ACon1_000155, DTXCID60103086, (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one, Pyrrolidine, 1-[5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]-, (E,E)-, NCGC00180828-01, 54976-54-4, PIPERYLINE (CONSTITUENT OF BLACK PEPPER), BRD-K64601708-001-01-6, PIPERYLINE (CONSTITUENT OF BLACK PEPPER) [DSC], Q27108470, 1-[(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl]pyrrolidine, 1-[(2E,4E)-5-(1,3-Benzodioxol-5-yl)-2,4-pentadienoyl]pyrrolidine #, 5-(2H-1,3-Benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one, (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,4-pentadien-1-one, (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one, (2E,4E)-5-(Benzo[d][1,3]dioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one, (2E,4E)-5-(benzo[d][1,3]dioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-diene-1-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 38.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCCCC1CCC2CCCC2C1)C1CCCC1
Np Classifier Class Piperidine alkaloids
Deep Smiles O=CNCCCC5)))))/C=C/C=C/cccccc6)OCO5
Heavy Atom Count 20.0
Classyfire Class Benzodioxoles
Description Alkaloid from Piper nigrum (pepper). (E,E)-Trichostachine is found in herbs and spices and pepper (spice).
Scaffold Graph Node Level OC(CCCCC1CCC2OCOC2C1)N1CCCC1
Isotope Atom Count 0.0
Molecular Complexity 399.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P0A0J7, P97612, Q5KTC7
Iupac Name (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylpenta-2,4-dien-1-one
Prediction Hob 1.0
Class Benzodioxoles
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 3.1
Superclass Organoheterocyclic compounds
Gsk 4 400 Rule True
Molecular Formula C16H17NO3
Scaffold Graph Node Bond Level O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCC1
Prediction Swissadme 1.0
Inchi Key GQIJYUMTOUBHSH-IJIVKGSJSA-N
Silicos It Class Soluble
Fcsp3 0.3125
Logs -3.99
Rotatable Bond Count 3.0
State Solid
Logd 3.158
Synonyms 1-Piperoyl-(e,e)-pyrrolidine, Pyrrolidine, 1-piperoyl-, (E,E)-, Trichostachine, (2E,4E)-5-(1,3-Benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,4-pentadien-1-one, 1-Piperoylpyrrolidine, 1-peperylpyrrolidine, piperyline, trichostachine, trichostachine(-piperylin)
Substituent Name Benzodioxole, Styrene, N-acylpyrrolidine, Benzenoid, Tertiary carboxylic acid amide, Pyrrolidine, Tertiary amine, Carboxamide group, Oxacycle, Azacycle, Ether, Carboxylic acid derivative, Acetal, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Carbonyl group, Amine, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c/C=C/C=C/C(=O)N(C)C, c1cOCO1
Compound Name Piperyline
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 271.121
Formal Charge 0.0
Monoisotopic Mass 271.121
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 271.31
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 2.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -3.4394591999999995
Inchi InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+
Smiles C1CCN(C1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3
Nring 3.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 2.0
Egan Rule True
Taxonomy Direct Parent Benzodioxoles
Np Classifier Superclass Lysine alkaloids

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