Summary

IMPPAT Phytochemical identifier: IMPHY013653

Phytochemical name: (R)-[(4S)-5-methyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol

Synonymous chemical names:
cinchonidin

External chemical identifiers:
CID:129627810

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Chemical structure information

SMILES:
CC1CN2CC[C@H]1CC2[C@@H](c1ccnc2c1cccc2)O

InChI:
InChI=1S/C18H22N2O/c1-12-11-20-9-7-13(12)10-17(20)18(21)15-6-8-19-16-5-3-2-4-14(15)16/h2-6,8,12-13,17-18,21H,7,9-11H2,1H3/t12?,13-,17?,18+/m0/s1

InChIKey:
ZOZLJWFJLBUKKL-DCMVPRFGSA-N

DeepSMILES:
CCCNCC[C@H]6CC6[C@@H]cccncc6cccc6))))))))))O

Functional groups:
CN(C)C, CO, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(CC3CC4CCN3CC4)ccnc2c1

Scaffold Graph/Node level:
C1CCC2C(CC3CC4CCN3CC4)CCNC2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CC2CCC1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Cinchona alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: 0.769

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Chemical structure download