1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone

C17H20N2O2S — CID 27235556

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
SMILESC[C@@H]1CN(C(=O)CSc2nccc3ccccc23)C[C@@H](C)O1
InChIInChI=1S/C17H20N2O2S/c1-12-9-19(10-13(2)21-12)16(20)11-22-17-15-6-4-3-5-14(15)7-8-18-17/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyROYSYBZNNFSCMN-CHWSQXEVSA-N
MW316.43 g/mol
LogP2.96
Rot. Bonds3

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone (PubChem CID 27235556) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
PubChem CID27235556
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone
SMILESC[C@@H]1CN(C(=O)CSc2nccc3ccccc23)C[C@@H](C)O1
InChIInChI=1S/C17H20N2O2S/c1-12-9-19(10-13(2)21-12)16(20)11-22-17-15-6-4-3-5-14(15)7-8-18-17/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m1/s1
InChIKeyROYSYBZNNFSCMN-CHWSQXEVSA-N
XLogP2.96
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone with MolForge

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Related Compounds

2-isoquinolin-1-ylsulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 4279123
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-quinolin-2-ylsulfanylethanone
CID 7755411
2-(2-aminophenyl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43248979
2-[[4-amino-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2456929
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
2-benzylsulfanyl-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889316
2-benzylsulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 889317
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2464656
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 39902934
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylethanone
CID 8729972
1-(2,6-dimethylmorpholin-4-yl)-2-[(2-methyl-7-phenyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl)sulfanyl]ethanone
CID 16858186

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone (CID 27235556) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone is C[C@@H]1CN(C(=O)CSc2nccc3ccccc23)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone?
The InChIKey is ROYSYBZNNFSCMN-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-12-9-19(10-13(2)21-12)16(20)11-22-17-15-6-4-3-5-14(15)7-8-18-17/h3-8,12-13H,9-11H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone has a molecular weight of 316.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-isoquinolin-1-ylsulfanylethanone is sourced from PubChem (CID 27235556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).