Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID013692

Phytochemical name: Deoxypeganine

Synonymous chemical names:
deoxypeganine, Deoxypeganine, desoxypeganine

External chemical identifiers:
CID:CID_442894, ChEMBL:CHEMBL355821, ChEBI:CHEBI:4428, ZINC:ZINC000000265524, SureChEMBL:SCHEMBL3387188, MolPort-001-949-689

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Chemical structure information

SMILES:
C1CC2=Nc3c(CN2C1)cccc3

InChI:
InChI=1S/C11H12N2/c1-2-5-10-9(4-1)8-13-7-3-6-11(13)12-10/h1-2,4-5H,3,6-8H2

InChIKey:
WUFQLZTXIWKION-UHFFFAOYSA-N

DeepSMILES:
CCC=NccCN6C9)))cccc6

Functional groups:
cN=C(C)N(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CN1CCCC1=N2

Scaffold Graph/Node level:
C1CCC2NC3CCCN3CC2C1

Scaffold Graph level:
C1CCC2CC3CCCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -0.093

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Chemical structure download