Summary

IMPPAT Phytochemical identifier: IMPHY010060

Phytochemical name: Methyl 2-(methylamino)-5-(1,2,3,9-tetrahydropyrrolo[2,1-b]quinazolin-3-yl)benzoate

Synonymous chemical names:
adhatodine

External chemical identifiers:
CID:5316460

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Chemical structure information

SMILES:
COC(=O)c1cc(ccc1NC)C1CCN2C1=Nc1ccccc1C2

InChI:
InChI=1S/C20H21N3O2/c1-21-18-8-7-13(11-16(18)20(24)25-2)15-9-10-23-12-14-5-3-4-6-17(14)22-19(15)23/h3-8,11,15,21H,9-10,12H2,1-2H3

InChIKey:
UYHHGHQLVKQIQK-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6NC)))))CCCNC5=Ncccccc6C%10

Functional groups:
cC(=O)OC, cN=C(C)N(C)C, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCN3Cc4ccccc4N=C23)cc1

Scaffold Graph/Node level:
C1CCC(C2CCN3CC4CCCCC4NC23)CC1

Scaffold Graph level:
C1CCC(C2CCC3CC4CCCCC4CC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolidines

ClassyFire Subclass: Phenylpyrrolidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: 0.107

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Chemical structure download