Summary

IMPPAT Phytochemical identifier: IMPHY005575

Phytochemical name: Triprolidine

Synonymous chemical names:
3-(but-cis-1-enyl)-pyridine, 3-(but-trans-1-enyl)-pyridine

External chemical identifiers:
CID:5282443, ChEMBL:CHEMBL855, ChEBI:84116, ZINC:ZINC000012503099, FDASRS:2L8T9S52QM, SureChEMBL:SCHEMBL4905, MolPort-003-182-178

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Chemical structure information

SMILES:
Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1

InChI:
InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+

InChIKey:
CBEQULMOCCWAQT-WOJGMQOQSA-N

DeepSMILES:
Ccccccc6))/C=CCNCCCC5)))))))/cccccn6

Functional groups:
CN(C)C, c/C(c)=CC, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CN1CCCC1)=C(c1ccccc1)c1ccccn1

Scaffold Graph/Node level:
C1CCC(C(CCN2CCCC2)C2CCCCN2)CC1

Scaffold Graph level:
C1CCC(C(CCC2CCCC2)C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Styrenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP-Likeness score: -0.816

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Chemical structure download