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

C44H56N6O7 — CID 157364462

IUPACethyl 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
SMILESCCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)CO)cc32)CC1
InChIInChI=1S/C23H29N3O4.C21H27N3O3/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26;1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3,27-4)6-8-24/h12,14H,6-11H2,1-5H3;10,12,25H,5-9,13H2,1-4H3
InChIKeyBJAFGYMHRORNSV-UHFFFAOYSA-N
MW780.97 g/mol
LogP5.00
Rot. Bonds9

About 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

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 (PubChem CID 157364462) has the molecular formula C44H56N6O7 and a molecular weight of 780.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID157364462
Molecular FormulaC44H56N6O7
Molecular Weight780.97 g/mol
Exact Mass780.42
IUPAC Nameethyl 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
SMILESCCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)CO)cc32)CC1
InChIInChI=1S/C23H29N3O4.C21H27N3O3/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26;1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3,27-4)6-8-24/h12,14H,6-11H2,1-5H3;10,12,25H,5-9,13H2,1-4H3
InChIKeyBJAFGYMHRORNSV-UHFFFAOYSA-N
XLogP5.00
TPSA178.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

3-acetyl-5-(6-azaspiro[2.5]octan-6-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;methane
CID 157111824
5-(6-azaspiro[2.5]octan-6-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(6-azaspiro[2.5]octan-6-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157201617
3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157364463
3-acetyl-5-(7-azaspiro[3.5]nonan-7-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-(1-hydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157657454
5-(6-azaspiro[2.5]octan-6-yl)-3-(1-hydroxy-2-methylpropan-2-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157664135
3-chloro-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(4-methoxy-4-methylpiperidin-1-yl)-3-methyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 158090312
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
5-(7-azaspiro[3.5]nonan-7-yl)-3-(1,2-dihydroxyethyl)-7-oxo-8H-isoquinoline-6-carbonitrile;5-(7-azaspiro[3.5]nonan-7-yl)-3-ethenyl-7-oxo-8H-isoquinoline-6-carbonitrile
CID 158166544
3-acetyl-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;3-(1-hydroxyethyl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 158653106
5-[4,4-bis(hydroxymethyl)piperidin-1-yl]-7-oxo-8H-isoquinoline-6-carbonitrile;[1-(hydroxymethyl)cyclohexyl]methanol;7-oxo-8H-isoquinoline-5,6-dicarbonitrile
CID 158942635
6-cyano-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-3-carboxylic acid;3-[4-(dimethylamino)butanoyl]-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile;N',N'-dimethylethane-1,2-diamine
CID 159048184
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(C)(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(OC)CC1.COC1(C)CCN(C2=C(C#N)C(=O)Cc3cnc(C(C)(C)CO)cc32)CC1.
What is the InChIKey of 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?
The InChIKey is BJAFGYMHRORNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.C21H27N3O3/c1-6-30-21(28)22(2,3)19-12-16-15(14-25-19)11-18(27)17(13-24)20(16)26-9-7-23(4,29-5)8-10-26;1-20(2,13-25)18-10-15-14(12-23-18)9-17(26)16(11-22)19(15)24-7-5-21(3,27-4)6-8-24/h12,14H,6-11H2,1-5H3;10,12,25H,5-9,13H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 780.97 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157364462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).