3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile

C23H24N4O3S — CID 59534709

IUPAC3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C23H24N4O3S/c1-30-21-10-16(14-24)9-18(12-21)19-11-17-3-6-25-15-22(17)23(13-19)26-20-4-7-27(8-5-20)31(2,28)29/h3,6,9-13,15,20,26H,4-5,7-8H2,1-2H3
InChIKeyQQZVEAYOHGJVIO-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.62
Rot. Bonds5

About 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile

3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (PubChem CID 59534709) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
PubChem CID59534709
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
SMILESCOc1cc(C#N)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
InChIInChI=1S/C23H24N4O3S/c1-30-21-10-16(14-24)9-18(12-21)19-11-17-3-6-25-15-22(17)23(13-19)26-20-4-7-27(8-5-20)31(2,28)29/h3,6,9-13,15,20,26H,4-5,7-8H2,1-2H3
InChIKeyQQZVEAYOHGJVIO-UHFFFAOYSA-N
XLogP3.62
TPSA95.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (CID 59534709) is 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile is COc1cc(C#N)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.
What is the InChIKey of 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
The InChIKey is QQZVEAYOHGJVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-30-21-10-16(14-24)9-18(12-21)19-11-17-3-6-25-15-22(17)23(13-19)26-20-4-7-27(8-5-20)31(2,28)29/h3,6,9-13,15,20,26H,4-5,7-8H2,1-2H3.
What are the key properties of 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?
3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 436.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59534709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).