2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

C26H31N3O4S — CID 51707772

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C26H31N3O4S/c1-18-7-6-8-19(2)29(18)34(32,33)23-13-11-22(12-14-23)27-26(31)17-25-24-10-5-4-9-21(24)15-16-28(25)20(3)30/h4-5,9-16,18-19,25H,6-8,17H2,1-3H3,(H,27,31)/t18-,19+,25-/m1/s1
InChIKeyVTZXDFYOEGZNHW-HHJKRLRDSA-N
MW481.62 g/mol
LogP4.54
Rot. Bonds5

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 51707772) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
PubChem CID51707772
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1
InChIInChI=1S/C26H31N3O4S/c1-18-7-6-8-19(2)29(18)34(32,33)23-13-11-22(12-14-23)27-26(31)17-25-24-10-5-4-9-21(24)15-16-28(25)20(3)30/h4-5,9-16,18-19,25H,6-8,17H2,1-3H3,(H,27,31)/t18-,19+,25-/m1/s1
InChIKeyVTZXDFYOEGZNHW-HHJKRLRDSA-N
XLogP4.54
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-1H-isoquinolin-1-yl)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 42934924
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-phenylacetamide
CID 8870960
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N-methylbenzamide
CID 17478920
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 25325947
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(3-methylsulfonylphenyl)acetamide
CID 9072708
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 39996305
2-(2-acetyl-1H-isoquinolin-1-yl)-N-[3-[(4-chlorophenyl)sulfonylamino]phenyl]acetamide
CID 43062362
4-[[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]amino]-N,N-diethylbenzamide
CID 17481724
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]acetamide
CID 25356886
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43013611

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide (CID 51707772) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(S(=O)(=O)N2[C@H](C)CCC[C@@H]2C)cc1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is VTZXDFYOEGZNHW-HHJKRLRDSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-18-7-6-8-19(2)29(18)34(32,33)23-13-11-22(12-14-23)27-26(31)17-25-24-10-5-4-9-21(24)15-16-28(25)20(3)30/h4-5,9-16,18-19,25H,6-8,17H2,1-3H3,(H,27,31)/t18-,19+,25-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 481.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 51707772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).