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

C22H23N5O2S — CID 59535089

IUPAC5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1
InChIInChI=1S/C22H23N5O2S/c1-2-30(28,29)27-9-6-19(7-10-27)26-22-12-18(11-16-5-8-24-15-21(16)22)17-3-4-20(13-23)25-14-17/h3-5,8,11-12,14-15,19,26H,2,6-7,9-10H2,1H3
InChIKeyMLMXYZGQWUQEMZ-UHFFFAOYSA-N
MW421.53 g/mol
LogP3.39
Rot. Bonds5

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

5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (PubChem CID 59535089) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
PubChem CID59535089
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1
InChIInChI=1S/C22H23N5O2S/c1-2-30(28,29)27-9-6-19(7-10-27)26-22-12-18(11-16-5-8-24-15-21(16)22)17-3-4-20(13-23)25-14-17/h3-5,8,11-12,14-15,19,26H,2,6-7,9-10H2,1H3
InChIKeyMLMXYZGQWUQEMZ-UHFFFAOYSA-N
XLogP3.39
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile (CID 59535089) is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)nc3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
The InChIKey is MLMXYZGQWUQEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-2-30(28,29)27-9-6-19(7-10-27)26-22-12-18(11-16-5-8-24-15-21(16)22)17-3-4-20(13-23)25-14-17/h3-5,8,11-12,14-15,19,26H,2,6-7,9-10H2,1H3.
What are the key properties of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile?
5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile has a molecular weight of 421.53 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 59535089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).