4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile

C24H26N4O2S — CID 59535034

IUPAC4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H26N4O2S/c1-3-31(29,30)28-10-7-22(8-11-28)27-24-14-21(13-19-6-9-26-16-23(19)24)18-4-5-20(15-25)17(2)12-18/h4-6,9,12-14,16,22,27H,3,7-8,10-11H2,1-2H3
InChIKeyZXTXPJZUGOZCFZ-UHFFFAOYSA-N
MW434.57 g/mol
LogP4.31
Rot. Bonds5

About 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile (PubChem CID 59535034) has the molecular formula C24H26N4O2S and a molecular weight of 434.57 g/mol. Its IUPAC name is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile
PubChem CID59535034
Molecular FormulaC24H26N4O2S
Molecular Weight434.57 g/mol
Exact Mass434.18
IUPAC Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H26N4O2S/c1-3-31(29,30)28-10-7-22(8-11-28)27-24-14-21(13-19-6-9-26-16-23(19)24)18-4-5-20(15-25)17(2)12-18/h4-6,9,12-14,16,22,27H,3,7-8,10-11H2,1-2H3
InChIKeyZXTXPJZUGOZCFZ-UHFFFAOYSA-N
XLogP4.31
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile
CID 59535054
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-methylphenyl)isoquinolin-8-amine
CID 45274552
3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
CID 59534824
6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534763
N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
CID 59534943
N-(1-ethylsulfonylpiperidin-4-yl)-6-(4-methyl-1,3-thiazol-2-yl)isoquinolin-8-amine
CID 59534915
4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 59534714
N-(1-ethylsulfonylpiperidin-4-yl)-6-methoxyisoquinolin-8-amine
CID 67403344
5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
CID 59535196
N-[2-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]ethyl]-6-methylpyridine-3-carboxamide
CID 67403557
3-[[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]amino]benzonitrile
CID 67402421
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-propylsulfonylpiperidin-4-yl)isoquinolin-8-amine
CID 59534986

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile (CID 59535034) is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C)c3)cc3ccncc23)CC1.
What is the InChIKey of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile?
The InChIKey is ZXTXPJZUGOZCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2S/c1-3-31(29,30)28-10-7-22(8-11-28)27-24-14-21(13-19-6-9-26-16-23(19)24)18-4-5-20(15-25)17(2)12-18/h4-6,9,12-14,16,22,27H,3,7-8,10-11H2,1-2H3.
What are the key properties of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile?
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile has a molecular weight of 434.57 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile is sourced from PubChem (CID 59535034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).