Summary

IMPPAT Phytochemical identifier: IMPHY010916

Phytochemical name: Quinidinone

Synonymous chemical names:
quinidinone, quininone

External chemical identifiers:
CID:84497, ChEMBL:CHEMBL2262642, ZINC:ZINC000003875576

---

Chemical structure information

SMILES:
C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(=O)c1ccnc2c1cc(OC)cc2

InChI:
InChI=1S/C20H22N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19H,1,7,9-10,12H2,2H3/t13-,14-,19+/m0/s1

InChIKey:
SRFCUPVBYYAMIL-CKFHNAJUSA-N

DeepSMILES:
C=C[C@H]CNCC[C@H]6C[C@@H]6C=O)cccncc6ccOC))cc6

Functional groups:
C=CC, CN(C)C, cC(C)=O, cOC, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccnc2ccccc12)C1CC2CCN1CC2

Scaffold Graph/Node level:
OC(C1CCNC2CCCCC21)C1CC2CCN1CC2

Scaffold Graph level:
CC(C1CC2CCC1CC2)C1CCCC2CCCCC21

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP-Likeness score: 0.279

---

Chemical structure download