Summary

IMPPAT Phytochemical identifier: IMPHY001316

Phytochemical name: (2E,4E,6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)hepta-2,4,6-trien-1-one

Synonymous chemical names:
piperettine

External chemical identifiers:
CID:10244953, ChEMBL:CHEMBL324315, ZINC:ZINC000014657880, SureChEMBL:SCHEMBL14200750

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Chemical structure information

SMILES:
O=C(N1CCCCC1)/C=C/C=C/C=C/c1ccc2c(c1)OCO2

InChI:
InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1+,8-4+,9-5+

InChIKey:
DLKOUKNODPCIHZ-UMYWTXKFSA-N

DeepSMILES:
O=CNCCCCC6))))))/C=C/C=C/C=C/cccccc6)OCO5

Functional groups:
c/C=C/C=C/C=C/C(=O)N(C)C, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=CC=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1

Scaffold Graph/Node level:
OC(CCCCCCC1CCC2OCOC2C1)N1CCCCC1

Scaffold Graph level:
CC(CCCCCCC1CCC2CCCC2C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Piperidine alkaloids

NP-Likeness score: 0.207

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Chemical structure download