3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile

C25H28N4O2S — CID 59534824

IUPAC3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1
InChIInChI=1S/C25H28N4O2S/c1-2-32(30,31)29-14-10-23(11-15-29)28-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26/h5-9,13,16-18,23,28H,2-4,10-11,14-15H2,1H3
InChIKeyWABIOYQJMFJNEV-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.58
Rot. Bonds7

About 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile

3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile (PubChem CID 59534824) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
PubChem CID59534824
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1
InChIInChI=1S/C25H28N4O2S/c1-2-32(30,31)29-14-10-23(11-15-29)28-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26/h5-9,13,16-18,23,28H,2-4,10-11,14-15H2,1H3
InChIKeyWABIOYQJMFJNEV-UHFFFAOYSA-N
XLogP4.58
TPSA86.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

TGFbetaRI-IN-3
CID 162640856
7-phenyl-N-[(3S)-piperidin-3-yl]isoquinolin-5-amine
CID 156011444
N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625701
4-(4-methyl-1H-indol-5-ylamino)-5-(4-((4-methylpiperazin-1-ylsulfonyl)methyl)styryl)nicotinonitrile
CID 46879734
4-(4-methyl-1H-indol-5-ylamino)-5-(3-((4-methylpiperazin-1-ylsulfonyl)methyl)styryl)nicotinonitrile
CID 46879735
6-methyl-4-(4-methyl-1H-indol-5-ylamino)-5-(3-((4-methylpiperazin-1-ylsulfonyl)methyl)styryl)nicotinonitrile
CID 46879778
N-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]ethanesulfonamide
CID 137631411
N-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]methanesulfonamide
CID 137649613
N-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]-2-methylpropane-1-sulfonamide
CID 137653298
N-[3-(4-cyanonaphthalen-1-yl)-4-pyridinyl]benzenesulfonamide
CID 137656797
N-hexyl-1-methyl-8-phenylquinolin-1-ium-4-amine;methanesulfonate
CID 11742533
7-{[(Methylsulfonyl)(1-pyridin-4-ylpiperidin-4-yl)-amino]methyl}naphthalene-2-carboximidamide
CID 44429068

Frequently Asked Questions

What is the IUPAC name of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?
The IUPAC name of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile (CID 59534824) is 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile.
What is the SMILES notation for 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?
The canonical SMILES for 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(CCC#N)cc3)cc3ccncc23)CC1.
What is the InChIKey of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?
The InChIKey is WABIOYQJMFJNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-2-32(30,31)29-14-10-23(11-15-29)28-25-17-22(16-21-9-13-27-18-24(21)25)20-7-5-19(6-8-20)4-3-12-26/h5-9,13,16-18,23,28H,2-4,10-11,14-15H2,1H3.
What are the key properties of 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?
3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile has a molecular weight of 448.59 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile is sourced from PubChem (CID 59534824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).