Summary

IMPPAT Phytochemical identifier: IMPHY003293

Phytochemical name: 1,2,3,9-Tetrahydropyrrolo[2,1-b]quinazolin-9-ol

Synonymous chemical names:
peganol

External chemical identifiers:
CID:3756584, ChEMBL:CHEMBL2165578, SureChEMBL:SCHEMBL4111529, MolPort-002-516-511

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Chemical structure information

SMILES:
OC1N2CCCC2=Nc2c1cccc2

InChI:
InChI=1S/C11H12N2O/c14-11-8-4-1-2-5-9(8)12-10-6-3-7-13(10)11/h1-2,4-5,11,14H,3,6-7H2

InChIKey:
RDWJAMWCGSWTQS-UHFFFAOYSA-N

DeepSMILES:
OCNCCCC5=Ncc9cccc6

Functional groups:
CC1=NccC(O)N1C

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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: 0.376

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Chemical structure download