Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID015871

Phytochemical name: N-acetylcytisine

Synonymous chemical names:
n-acetylcytisine

External chemical identifiers:
CID:CID_3716901, ChEMBL:CHEMBL1513538

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Chemical structure information

SMILES:
CC(=O)N1CC2CC(C1)c1n(C2)c(=O)ccc1

InChI:
InChI=1S/C13H16N2O2/c1-9(16)14-6-10-5-11(8-14)12-3-2-4-13(17)15(12)7-10/h2-4,10-11H,5-8H2,1H3

InChIKey:
WCRIKJOQMRFVPX-UHFFFAOYSA-N

DeepSMILES:
CC=O)NCCCCC6)cnC6)c=O)ccc6

Functional groups:
CC(=O)N(C)C, cn(c)C, c=O

Link to spectral information:
MSBNK-Washington_State_Univ-BML00780, MSBNK-Washington_State_Univ-BML00791, MSBNK-Washington_State_Univ-BML00802, MSBNK-Washington_State_Univ-BML81750, MSBNK-Washington_State_Univ-BML81752

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1CC1CNCC2C1

Scaffold Graph/Node level:
OC1CCCC2C3CNCC(C3)CN12

Scaffold Graph level:
CC1CCCC2C3CCCC(C3)CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Cytisine and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids, Nicotinic acid alkaloids

NP Classifier Class: Pyridine alkaloids, Quinolizidine alkaloids

NP-Likeness score: -0.681

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Chemical structure download