Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003034

Phytochemical name: Quinoline

Synonymous chemical names:
quinoline

External chemical identifiers:
CID:CID_7047, ChEMBL:CHEMBL14474, ChEBI:CHEBI:17362, ZINC:ZINC000000896153, FDASRS:E66400VT9R, SureChEMBL:SCHEMBL2774, MolPort-000-883-590

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Chemical structure information

SMILES:
c1ccc2c(c1)nccc2

InChI:
InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H

InChIKey:
SMWDFEZZVXVKRB-UHFFFAOYSA-N

DeepSMILES:
cccccc6)nccc6

Functional groups:
cnc

Link to spectral information:
MSBNK-UFZ-WANA411703B085PH, MSBNK-UFZ-WANA411725AF82PH, MSBNK-UFZ-WANA4117237762PH, MSBNK-UFZ-WANA4117213166PH, MSBNK-UFZ-WANA4117155BE0PH, MSBNK-UFZ-WANA411713D9F1PH, MSBNK-UFZ-WANA411711C9CFPH, MSBNK-UFZ-WANA411705070APH, MSBNK-UFZ-WANA411701AD6CPH, MSBNK-Keio_Univ-KO003955, MSBNK-Keio_Univ-KO003954, MSBNK-Keio_Univ-KO003953, MSBNK-Keio_Univ-KO003952, MSBNK-Athens_Univ-AU252606, MSBNK-Athens_Univ-AU252604, MSBNK-Athens_Univ-AU252603, MSBNK-Athens_Univ-AU252602, MSBNK-Athens_Univ-AU252601, MSBNK-Keio_Univ-KO003956

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2ncccc2c1

Scaffold Graph/Node level:
C1CCC2NCCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: -1.144

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Chemical structure download