N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide

C24H28N4O3S — CID 59534943

IUPACN-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(NC(C)=O)cc3)cc3ccncc23)CC1
InChIInChI=1S/C24H28N4O3S/c1-3-32(30,31)28-12-9-22(10-13-28)27-24-15-20(14-19-8-11-25-16-23(19)24)18-4-6-21(7-5-18)26-17(2)29/h4-8,11,14-16,22,27H,3,9-10,12-13H2,1-2H3,(H,26,29)
InChIKeyVRJSMMZYGOFTOI-UHFFFAOYSA-N
MW452.58 g/mol
LogP4.09
Rot. Bonds6

About N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide

N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide (PubChem CID 59534943) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
PubChem CID59534943
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
SMILESCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(NC(C)=O)cc3)cc3ccncc23)CC1
InChIInChI=1S/C24H28N4O3S/c1-3-32(30,31)28-12-9-22(10-13-28)27-24-15-20(14-19-8-11-25-16-23(19)24)18-4-6-21(7-5-18)26-17(2)29/h4-8,11,14-16,22,27H,3,9-10,12-13H2,1-2H3,(H,26,29)
InChIKeyVRJSMMZYGOFTOI-UHFFFAOYSA-N
XLogP4.09
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
The IUPAC name of N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide (CID 59534943) is N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(NC(C)=O)cc3)cc3ccncc23)CC1.
What is the InChIKey of N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
The InChIKey is VRJSMMZYGOFTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-3-32(30,31)28-12-9-22(10-13-28)27-24-15-20(14-19-8-11-25-16-23(19)24)18-4-6-21(7-5-18)26-17(2)29/h4-8,11,14-16,22,27H,3,9-10,12-13H2,1-2H3,(H,26,29).
What are the key properties of N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide?
N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide is sourced from PubChem (CID 59534943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).