Summary

IMPPAT Phytochemical identifier: IMPHY001344

Phytochemical name: Nicotyrine

Synonymous chemical names:
nicotyrine

External chemical identifiers:
CID:10249, ChEMBL:CHEMBL1522291, ChEBI:7564, ZINC:ZINC000000899046, FDASRS:XN4R1LH79Y, SureChEMBL:SCHEMBL2996756, MolPort-000-004-736

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Chemical structure information

SMILES:
Cn1cccc1c1cccnc1

InChI:
InChI=1S/C10H10N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2-8H,1H3

InChIKey:
RYFOJXFXERAMLS-UHFFFAOYSA-N

DeepSMILES:
Cncccc5ccccnc6

Functional groups:
cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncc(-c2ccc[nH]2)c1

Scaffold Graph/Node level:
C1CNCC(C2CCCN2)C1

Scaffold Graph level:
C1CCC(C2CCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyridines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids

NP-Likeness score: -1.525

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Chemical structure download