(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

C14H17NO4S — CID 10541910

IUPAC(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESCS(=O)(=O)N1CCc2ccccc2[C@@H]1[C@H]1CCC(=O)O1
InChIInChI=1S/C14H17NO4S/c1-20(17,18)15-9-8-10-4-2-3-5-11(10)14(15)12-6-7-13(16)19-12/h2-5,12,14H,6-9H2,1H3/t12-,14-/m1/s1
InChIKeyWDVRQDFVIORXNJ-TZMCWYRMSA-N
MW295.36 g/mol
LogP1.25
Rot. Bonds2

About (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one

(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (PubChem CID 10541910) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
PubChem CID10541910
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
SMILESCS(=O)(=O)N1CCc2ccccc2[C@@H]1[C@H]1CCC(=O)O1
InChIInChI=1S/C14H17NO4S/c1-20(17,18)15-9-8-10-4-2-3-5-11(10)14(15)12-6-7-13(16)19-12/h2-5,12,14H,6-9H2,1H3/t12-,14-/m1/s1
InChIKeyWDVRQDFVIORXNJ-TZMCWYRMSA-N
XLogP1.25
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one with MolForge

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Related Compounds

(5R)-5-{(1R)-2-[(4-Methylphenyl)sulfonyl]-1,2,3,4-tetrahydro-1-isoquinolinyl}dihydro-2(3H)-furanone
CID 9842377
(5R)-5-[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10522321
(5R)-5-[(1R)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10716359
(1R)-N,N-dimethyl-1-[(2R)-5-oxooxolan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10829834
(5R)-5-[(1R)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 10836127
(5S)-5-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 9929356
(5S)-5-[(1S)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 102011374
ethyl 2-sulfamoyl-3,4-dihydro-1H-isoquinoline-1-carboxylate
CID 14787908
5-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one
CID 9928686
(5R)-5-[(1R)-2-(4-methylphenyl)sulfonyl-1H-isoquinolin-1-yl]oxolan-2-one
CID 20601331
5-(2,6,7-trimethyl-3,4-dihydro-1H-isoquinolin-1-yl)oxolan-2-one
CID 20601336
(5S)-5-[(1R)-6,7-dimethyl-1,2,3,4-tetrahydroisoquinolin-1-yl]oxolan-2-one
CID 59111424

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The IUPAC name of (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one (CID 10541910) is (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The canonical SMILES for (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is CS(=O)(=O)N1CCc2ccccc2[C@@H]1[C@H]1CCC(=O)O1.
What is the InChIKey of (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
The InChIKey is WDVRQDFVIORXNJ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-20(17,18)15-9-8-10-4-2-3-5-11(10)14(15)12-6-7-13(16)19-12/h2-5,12,14H,6-9H2,1H3/t12-,14-/m1/s1.
What are the key properties of (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one?
(5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one has a molecular weight of 295.36 g/mol, XLogP of 1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1R)-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]oxolan-2-one is sourced from PubChem (CID 10541910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).