4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile

C24H23N5O2S — CID 59535054

IUPAC4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H23N5O2S/c1-2-32(30,31)29-9-6-22(7-10-29)28-24-13-20(12-18-5-8-27-16-23(18)24)17-3-4-19(14-25)21(11-17)15-26/h3-5,8,11-13,16,22,28H,2,6-7,9-10H2,1H3
InChIKeyKJRSRSSCCSQBRR-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.87
Rot. Bonds5

About 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile (PubChem CID 59535054) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile
PubChem CID59535054
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC Name4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C24H23N5O2S/c1-2-32(30,31)29-9-6-22(7-10-29)28-24-13-20(12-18-5-8-27-16-23(18)24)17-3-4-19(14-25)21(11-17)15-26/h3-5,8,11-13,16,22,28H,2,6-7,9-10H2,1H3
InChIKeyKJRSRSSCCSQBRR-UHFFFAOYSA-N
XLogP3.87
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methylbenzonitrile
CID 59535034
3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
CID 59534824
N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-methylphenyl)isoquinolin-8-amine
CID 45274552
4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide
CID 59534714
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
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
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
5-[8-[[1-(cyclopropylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-3-carbonitrile;2-fluoro-5-[8-[[1-(fluoromethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[[1-(oxolan-2-ylmethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
CID 159178892

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile (CID 59535054) is 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile?
The InChIKey is KJRSRSSCCSQBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c1-2-32(30,31)29-9-6-22(7-10-29)28-24-13-20(12-18-5-8-27-16-23(18)24)17-3-4-19(14-25)21(11-17)15-26/h3-5,8,11-13,16,22,28H,2,6-7,9-10H2,1H3.
What are the key properties of 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile?
4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile has a molecular weight of 445.55 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 59535054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).