Summary

IMPPAT Phytochemical identifier: IMPHY007501

Phytochemical name: Dehydroevodiamine

Synonymous chemical names:
dehydroevodiamine

External chemical identifiers:
CID:9817839, ZINC:ZINC000103550758, MolPort-047-116-610

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Chemical structure information

SMILES:
CN1c2ccccc2C(=O)N2C1=C1N=c3c(=C1CC2)cccc3

InChI:
InChI=1S/C19H15N3O/c1-21-16-9-5-3-7-14(16)19(23)22-11-10-13-12-6-2-4-8-15(12)20-17(13)18(21)22/h2-9H,10-11H2,1H3

InChIKey:
VXHNSVKJHXSKKM-UHFFFAOYSA-N

DeepSMILES:
CNcccccc6C=O)NC%10=CN=cc=C5CC9)))cccc6

Functional groups:
CC(N=c)=C1N(C)ccC(=O)N1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2NC2=C3N=c4ccccc4=C3CCN12

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C1CCC1C3CCCCC3CC12

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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: Tryptophan alkaloids

NP-Likeness score: 0.199

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Chemical structure download