2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

C25H29N3O4S — CID 39996305

IUPAC2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H29N3O4S/c1-18-10-11-21(16-24(18)33(31,32)27-13-6-3-7-14-27)26-25(30)17-23-22-9-5-4-8-20(22)12-15-28(23)19(2)29/h4-5,8-12,15-16,23H,3,6-7,13-14,17H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyVVILTHBSIHRDEZ-HSZRJFAPSA-N
MW467.59 g/mol
LogP4.07
Rot. Bonds5

About 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide

2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 39996305) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID39996305
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H29N3O4S/c1-18-10-11-21(16-24(18)33(31,32)27-13-6-3-7-14-27)26-25(30)17-23-22-9-5-4-8-20(22)12-15-28(23)19(2)29/h4-5,8-12,15-16,23H,3,6-7,13-14,17H2,1-2H3,(H,26,30)/t23-/m1/s1
InChIKeyVVILTHBSIHRDEZ-HSZRJFAPSA-N
XLogP4.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26708087
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 43013611
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-chloro-3-(diethylsulfamoyl)phenyl]acetamide
CID 26009374
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-[(1S)-3-oxo-1H-2-benzofuran-1-yl]acetamide
CID 26522157
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylphenyl]acetamide
CID 51707772
2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 41183228
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
2-(2-acetyl-1H-isoquinolin-1-yl)-N-(3-iodophenyl)acetamide
CID 43013559
4-[[2-[(1S)-2-acetyl-1H-isoquinolin-1-yl]acetyl]amino]benzamide
CID 26009427
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 25354494

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide (CID 39996305) is 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is VVILTHBSIHRDEZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-18-10-11-21(16-24(18)33(31,32)27-13-6-3-7-14-27)26-25(30)17-23-22-9-5-4-8-20(22)12-15-28(23)19(2)29/h4-5,8-12,15-16,23H,3,6-7,13-14,17H2,1-2H3,(H,26,30)/t23-/m1/s1.
What are the key properties of 2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(1R)-2-acetyl-1H-isoquinolin-1-yl]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 467.59 g/mol, XLogP of 4.07, 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-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 39996305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).