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

C22H25N5O3S — CID 59534875

IUPAC5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)nc3)cc3ccncc23)CC1
InChIInChI=1S/C22H25N5O3S/c1-2-31(29,30)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-24-14-19(15)21)16-3-4-20(22(23)28)25-13-16/h3-5,8,11-14,18,26H,2,6-7,9-10H2,1H3,(H2,23,28)
InChIKeyXGIGQNQOHLDTEA-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.62
Rot. Bonds6

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

5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide (PubChem CID 59534875) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide
PubChem CID59534875
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)nc3)cc3ccncc23)CC1
InChIInChI=1S/C22H25N5O3S/c1-2-31(29,30)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-24-14-19(15)21)16-3-4-20(22(23)28)25-13-16/h3-5,8,11-14,18,26H,2,6-7,9-10H2,1H3,(H2,23,28)
InChIKeyXGIGQNQOHLDTEA-UHFFFAOYSA-N
XLogP2.62
TPSA118.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.62
H-Bond Donors ≤ 52
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-carboxamide?
The IUPAC name of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide (CID 59534875) is 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide?
The canonical SMILES for 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(N)=O)nc3)cc3ccncc23)CC1.
What is the InChIKey of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide?
The InChIKey is XGIGQNQOHLDTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-2-31(29,30)27-9-6-18(7-10-27)26-21-12-17(11-15-5-8-24-14-19(15)21)16-3-4-20(22(23)28)25-13-16/h3-5,8,11-14,18,26H,2,6-7,9-10H2,1H3,(H2,23,28).
What are the key properties of 5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide?
5-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carboxamide has a molecular weight of 439.54 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 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-carboxamide is sourced from PubChem (CID 59534875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).