Summary

IMPPAT Phytochemical identifier: IMPHY008164

Phytochemical name: Pyrrolo[2,1-b]quinazolin-9(1H)-one, 3-[2-(dimethylamino)phenyl]-2,3-dihydro-

Synonymous chemical names:
vasicolinone

External chemical identifiers:
CID:627712

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Chemical structure information

SMILES:
CN(c1ccccc1C1CCn2c1nc1ccccc1c2=O)C

InChI:
InChI=1S/C19H19N3O/c1-21(2)17-10-6-4-7-13(17)14-11-12-22-18(14)20-16-9-5-3-8-15(16)19(22)23/h3-10,14H,11-12H2,1-2H3

InChIKey:
ADHMTMIOMYKZHH-UHFFFAOYSA-N

DeepSMILES:
CNcccccc6CCCnc5ncccccc6c%10=O))))))))))))))))))))C

Functional groups:
c=O, cN(C)C, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2nc2n1CCC2c1ccccc1

Scaffold Graph/Node level:
OC1C2CCCCC2NC2C(C3CCCCC3)CCN12

Scaffold Graph level:
CC1C2CCCCC2CC2C(C3CCCCC3)CCC12

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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: -0.132

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Chemical structure download