Structural Complex
Chemical ID: A1JDX
IUPAC Name: 1-ethylisoquinoline
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: c1ccc2cnccc2c1
InChI: InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChI Key: AWJUIBRHMBBTKR-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C11 H11 N
Molecular weight: 157.212
Hydrogen Bond Acceptor: 1
Hydrogen Bond Donor: 0
Rotatable Bonds: 2
Heavy Atoms: 12
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-ethylisoquinoline
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C11H11N/c1-2-11-10-6-4-3-5-9(10)7-8-12-11/h3-8H,2H2,1H3
InChIKey InChI 1.06 UBDYMAZEEMMDCG-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 CCc1nccc2ccccc12
SMILES CACTVS 3.385 CCc1nccc2ccccc12
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CCc1c2ccccc2ccn1
SMILES OpenEye OEToolkits 2.0.7 CCc1c2ccccc2ccn1
Chemical Database Mapping
Database Reference ID
PubChem 593686
ZINC ZINC000032192705
SureChEMBL SCHEMBL873259
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