1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone

C17H24N2O3S — CID 154736449

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)13-17(20)18-10-7-16(8-11-18)19-9-6-14-4-2-3-5-15(14)12-19/h2-5,16H,6-13H2,1H3
InChIKeyMXKBEPIDUVXRGU-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.08
Rot. Bonds3

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone (PubChem CID 154736449) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
PubChem CID154736449
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone
SMILESCS(=O)(=O)CC(=O)N1CCC(N2CCc3ccccc3C2)CC1
InChIInChI=1S/C17H24N2O3S/c1-23(21,22)13-17(20)18-10-7-16(8-11-18)19-9-6-14-4-2-3-5-15(14)12-19/h2-5,16H,6-13H2,1H3
InChIKeyMXKBEPIDUVXRGU-UHFFFAOYSA-N
XLogP1.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]ethanone
CID 119103450
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 56889883
(3R)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)butan-1-one
CID 125176819
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-morpholin-2-ylethanone
CID 70726575
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone
CID 119099897
tert-butyl 4-(3,4-dihydro-1H-isoquinolin-2-yl)azepane-1-carboxylate
CID 155109001
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]propan-1-one
CID 56883021
(4S)-4-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-1-ethylpyrrolidin-2-one
CID 95866539
1-[1-(2-methylsulfonylacetyl)piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 3675018
[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-(3-fluorophenyl)methanone
CID 125129968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone (CID 154736449) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)N1CCC(N2CCc3ccccc3C2)CC1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone?
The InChIKey is MXKBEPIDUVXRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23(21,22)13-17(20)18-10-7-16(8-11-18)19-9-6-14-4-2-3-5-15(14)12-19/h2-5,16H,6-13H2,1H3.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone has a molecular weight of 336.46 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidin-1-yl]-2-methylsulfonylethanone is sourced from PubChem (CID 154736449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).