Summary

IMPPAT Phytochemical identifier: IMPHY016872

Phytochemical name: Vinbarbital

Synonymous chemical names:
vinbarbital

External chemical identifiers:
CID:5284636, ChEMBL:CHEMBL503565, ZINC:ZINC000001707332, FDASRS:7NZH2C1T6O, SureChEMBL:SCHEMBL713591

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Chemical structure information

SMILES:
CC/C=C(/C1(CC)C(=O)NC(=O)NC1=O)C

InChI:
InChI=1S/C11H16N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h6H,4-5H2,1-3H3,(H2,12,13,14,15,16)/b7-6+

InChIKey:
RAFOHKSPUDGZPR-VOTSOKGWSA-N

DeepSMILES:
CC/C=C/CCC))C=O)NC=O)NC6=O)))))))C

Functional groups:
C/C=C(/C)C, O=C1CC(=O)NC(=O)N1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(=O)NC(=O)N1

Scaffold Graph/Node level:
OC1CC(O)NC(O)N1

Scaffold Graph level:
CC1CC(C)CC(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Peptide alkaloids

NP Classifier Class: Simple diketopiperazine alkaloids

NP-Likeness score: 0.441

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Chemical structure download