5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile

C23H25N5O3S — CID 59535100

IUPAC5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cnc(OC)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H25N5O3S/c1-3-32(29,30)28-8-5-20(6-9-28)27-22-12-17(10-16-4-7-25-15-21(16)22)19-11-18(13-24)23(31-2)26-14-19/h4,7,10-12,14-15,20,27H,3,5-6,8-9H2,1-2H3
InChIKeyWMWXEFQZAUUVQV-UHFFFAOYSA-N
MW451.55 g/mol
LogP3.40
Rot. Bonds6

About 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile

5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile (PubChem CID 59535100) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile
PubChem CID59535100
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3cnc(OC)c(C#N)c3)cc3ccncc23)CC1
InChIInChI=1S/C23H25N5O3S/c1-3-32(29,30)28-8-5-20(6-9-28)27-22-12-17(10-16-4-7-25-15-21(16)22)19-11-18(13-24)23(31-2)26-14-19/h4,7,10-12,14-15,20,27H,3,5-6,8-9H2,1-2H3
InChIKeyWMWXEFQZAUUVQV-UHFFFAOYSA-N
XLogP3.40
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile (CID 59535100) is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile.
What is the SMILES notation for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The canonical SMILES for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3cnc(OC)c(C#N)c3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile?
The InChIKey is WMWXEFQZAUUVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-3-32(29,30)28-8-5-20(6-9-28)27-22-12-17(10-16-4-7-25-15-21(16)22)19-11-18(13-24)23(31-2)26-14-19/h4,7,10-12,14-15,20,27H,3,5-6,8-9H2,1-2H3.
What are the key properties of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile?
5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile has a molecular weight of 451.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-methoxypyridine-3-carbonitrile is sourced from PubChem (CID 59535100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).