1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

C38H44N6O7 — CID 164988181

IUPAC1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCC(=O)OC(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(O)CC1.CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(O)CC1
InChIInChI=1S/C20H23N3O4.C18H21N3O3/c1-12(27-13(2)24)17-9-15-14(11-22-17)8-18(25)16(10-21)19(15)23-6-4-20(3,26)5-7-23;1-11(22)15-8-13-12(10-20-15)7-16(23)14(9-19)17(13)21-5-3-18(2,24)4-6-21/h9,11-12,26H,4-8H2,1-3H3;8,10-11,22,24H,3-7H2,1-2H3
InChIKeyGLTQLFUTMNFHGU-UHFFFAOYSA-N
MW696.81 g/mol
LogP3.25
Rot. Bonds5

About 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile

1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 164988181) has the molecular formula C38H44N6O7 and a molecular weight of 696.81 g/mol. Its IUPAC name is 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID164988181
Molecular FormulaC38H44N6O7
Molecular Weight696.81 g/mol
Exact Mass696.33
IUPAC Name1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESCC(=O)OC(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(O)CC1.CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(O)CC1
InChIInChI=1S/C20H23N3O4.C18H21N3O3/c1-12(27-13(2)24)17-9-15-14(11-22-17)8-18(25)16(10-21)19(15)23-6-4-20(3,26)5-7-23;1-11(22)15-8-13-12(10-20-15)7-16(23)14(9-19)17(13)21-5-3-18(2,24)4-6-21/h9,11-12,26H,4-8H2,1-3H3;8,10-11,22,24H,3-7H2,1-2H3
InChIKeyGLTQLFUTMNFHGU-UHFFFAOYSA-N
XLogP3.25
TPSA200.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.81
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-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 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile (CID 164988181) is 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is CC(=O)OC(C)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(O)CC1.CC(O)c1cc2c(cn1)CC(=O)C(C#N)=C2N1CCC(C)(O)CC1.
What is the InChIKey of 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is GLTQLFUTMNFHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4.C18H21N3O3/c1-12(27-13(2)24)17-9-15-14(11-22-17)8-18(25)16(10-21)19(15)23-6-4-20(3,26)5-7-23;1-11(22)15-8-13-12(10-20-15)7-16(23)14(9-19)17(13)21-5-3-18(2,24)4-6-21/h9,11-12,26H,4-8H2,1-3H3;8,10-11,22,24H,3-7H2,1-2H3.
What are the key properties of 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile?
1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 696.81 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 164988181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).