2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone

C21H30N2O3S — CID 90913884

IUPAC2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone
SMILESCCCS(=O)(=O)N1CCC(C(=O)CC2=NC(C)(C)Cc3ccccc32)CC1
InChIInChI=1S/C21H30N2O3S/c1-4-13-27(25,26)23-11-9-16(10-12-23)20(24)14-19-18-8-6-5-7-17(18)15-21(2,3)22-19/h5-8,16H,4,9-15H2,1-3H3
InChIKeyQYOFGSVFOWMUDA-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.22
Rot. Bonds6

About 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone

2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone (PubChem CID 90913884) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone
PubChem CID90913884
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone
SMILESCCCS(=O)(=O)N1CCC(C(=O)CC2=NC(C)(C)Cc3ccccc32)CC1
InChIInChI=1S/C21H30N2O3S/c1-4-13-27(25,26)23-11-9-16(10-12-23)20(24)14-19-18-8-6-5-7-17(18)15-21(2,3)22-19/h5-8,16H,4,9-15H2,1-3H3
InChIKeyQYOFGSVFOWMUDA-UHFFFAOYSA-N
XLogP3.22
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone with MolForge

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Related Compounds

1-cyclobutyl-2-(3,3-dimethyl-4H-isoquinolin-1-yl)ethanone
CID 91422686
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 90817463
1-cycloheptyl-2-[7-(dimethylamino)-3,3-dimethyl-4H-isoquinolin-1-yl]ethanone
CID 91314046
3,4-dihydro-2H-quinolin-1-yl-(1-propylsulfonylpiperidin-4-yl)methanone
CID 113006349
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 6937620
N-[2-(2-fluorophenyl)ethyl]-1-propylsulfonylpiperidine-4-carboxamide
CID 113004651
1-propylsulfonylpiperidine-4-carboxamide
CID 6473107
2-[(3,3-dimethyl-4H-isoquinolin-1-yl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 835158
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(4-methyl-2-phenyl-1,3-thiazol-5-yl)ethanone
CID 90736376
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-quinolin-4-ylethanone
CID 91599360
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-propylsulfonylpiperidin-4-amine
CID 126777889
1-propylsulfonyl-N-quinolin-8-ylpiperidine-4-carboxamide
CID 113008386

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone?
The IUPAC name of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone (CID 90913884) is 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone is CCCS(=O)(=O)N1CCC(C(=O)CC2=NC(C)(C)Cc3ccccc32)CC1.
What is the InChIKey of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone?
The InChIKey is QYOFGSVFOWMUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-4-13-27(25,26)23-11-9-16(10-12-23)20(24)14-19-18-8-6-5-7-17(18)15-21(2,3)22-19/h5-8,16H,4,9-15H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone?
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone has a molecular weight of 390.55 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-(1-propylsulfonylpiperidin-4-yl)ethanone is sourced from PubChem (CID 90913884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).