5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile

C36H29Cl3N6O3 — CID 164970167

IUPAC5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCCc1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCc1cc2c(cn1)CC(=O)C(C#N)=C2O.CCc1cc2c(cn1)CC(Cl)C(C#N)=C2Cl
InChIInChI=1S/C12H10Cl2N2.C12H9ClN2O.C12H10N2O2/c1-2-8-4-9-7(6-16-8)3-11(13)10(5-15)12(9)14;1-2-8-4-9-7(6-15-8)3-11(16)10(5-14)12(9)13;1-2-8-4-9-7(6-14-8)3-11(15)10(5-13)12(9)16/h4,6,11H,2-3H2,1H3;4,6H,2-3H2,1H3;4,6,16H,2-3H2,1H3
InChIKeyCZYMCMKTHVOQGO-UHFFFAOYSA-N
MW700.03 g/mol
LogP7.09
Rot. Bonds3

About 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile

5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 164970167) has the molecular formula C36H29Cl3N6O3 and a molecular weight of 700.03 g/mol. Its IUPAC name is 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID164970167
Molecular FormulaC36H29Cl3N6O3
Molecular Weight700.03 g/mol
Exact Mass698.14
IUPAC Name5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCCc1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCc1cc2c(cn1)CC(=O)C(C#N)=C2O.CCc1cc2c(cn1)CC(Cl)C(C#N)=C2Cl
InChIInChI=1S/C12H10Cl2N2.C12H9ClN2O.C12H10N2O2/c1-2-8-4-9-7(6-16-8)3-11(13)10(5-15)12(9)14;1-2-8-4-9-7(6-15-8)3-11(16)10(5-14)12(9)13;1-2-8-4-9-7(6-14-8)3-11(15)10(5-13)12(9)16/h4,6,11H,2-3H2,1H3;4,6H,2-3H2,1H3;4,6,16H,2-3H2,1H3
InChIKeyCZYMCMKTHVOQGO-UHFFFAOYSA-N
XLogP7.09
TPSA164.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.03
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile (CID 164970167) is 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile is CCc1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCc1cc2c(cn1)CC(=O)C(C#N)=C2O.CCc1cc2c(cn1)CC(Cl)C(C#N)=C2Cl.
What is the InChIKey of 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is CZYMCMKTHVOQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N2.C12H9ClN2O.C12H10N2O2/c1-2-8-4-9-7(6-16-8)3-11(13)10(5-15)12(9)14;1-2-8-4-9-7(6-15-8)3-11(16)10(5-14)12(9)13;1-2-8-4-9-7(6-14-8)3-11(15)10(5-13)12(9)16/h4,6,11H,2-3H2,1H3;4,6H,2-3H2,1H3;4,6,16H,2-3H2,1H3.
What are the key properties of 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile?
5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 700.03 g/mol, XLogP of 7.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-7-oxo-8H-isoquinoline-6-carbonitrile;5,7-dichloro-3-ethyl-7,8-dihydroisoquinoline-6-carbonitrile;3-ethyl-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 164970167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).