ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate

C32H31ClN4O7 — CID 158151198

IUPACethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2O
InChIInChI=1S/C16H15ClN2O3.C16H16N2O4/c1-4-22-15(21)16(2,3)13-6-10-9(8-19-13)5-12(20)11(7-18)14(10)17;1-4-22-15(21)16(2,3)13-6-10-9(8-18-13)5-12(19)11(7-17)14(10)20/h6,8H,4-5H2,1-3H3;6,8,20H,4-5H2,1-3H3
InChIKeyFVDBSBOCRFMIJE-UHFFFAOYSA-N
MW619.07 g/mol
LogP4.36
Rot. Bonds6

About ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate

ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate (PubChem CID 158151198) has the molecular formula C32H31ClN4O7 and a molecular weight of 619.07 g/mol. Its IUPAC name is ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate
PubChem CID158151198
Molecular FormulaC32H31ClN4O7
Molecular Weight619.07 g/mol
Exact Mass618.19
IUPAC Nameethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2O
InChIInChI=1S/C16H15ClN2O3.C16H16N2O4/c1-4-22-15(21)16(2,3)13-6-10-9(8-19-13)5-12(20)11(7-18)14(10)17;1-4-22-15(21)16(2,3)13-6-10-9(8-18-13)5-12(19)11(7-17)14(10)20/h6,8H,4-5H2,1-3H3;6,8,20H,4-5H2,1-3H3
InChIKeyFVDBSBOCRFMIJE-UHFFFAOYSA-N
XLogP4.36
TPSA180.33 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.07
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(E)-1-chloro-2-cyano-3-oxobut-1-enyl]-5-methyl-2-pyridinyl]-2-methylpropanoate
CID 155032313
3-chloro-5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;3,5-dichloro-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157327319
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate;3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157364462
5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile;5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157541791
ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
CID 159242245
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;ethyl 2-[5-(6-azaspiro[2.5]octan-6-yl)-6-cyano-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
CID 159658681
ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;methyl 5-(3-cyano-2-oxopropyl)-2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)pyridine-4-carboxylate
CID 161399280
ethyl 2-cyanoacetate;5-hydroxy-7-oxo-8H-isoquinoline-6-carbonitrile;4H-pyrano[4,3-c]pyridine-1,3-dione
CID 161687098
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
1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl 2,2-dimethylbutanoate;2,2-dimethylbutanoyl chloride;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 165059322
1-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl pentanoate;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;pentanoyl chloride
CID 165073028
ethyl 2-[6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]-2-methylpropanoate
CID 157364464

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate (CID 158151198) is ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate is CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2Cl.CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2O.
What is the InChIKey of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate?
The InChIKey is FVDBSBOCRFMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3.C16H16N2O4/c1-4-22-15(21)16(2,3)13-6-10-9(8-19-13)5-12(20)11(7-18)14(10)17;1-4-22-15(21)16(2,3)13-6-10-9(8-18-13)5-12(19)11(7-17)14(10)20/h6,8H,4-5H2,1-3H3;6,8,20H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate?
ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate has a molecular weight of 619.07 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-6-cyano-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate;ethyl 2-(6-cyano-5-hydroxy-7-oxo-8H-isoquinolin-3-yl)-2-methylpropanoate is sourced from PubChem (CID 158151198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).