2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C26H32N2O3S — CID 42860370

IUPAC2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCC(=O)N3CCSCC3)cc2C1c1ccccc1
InChIInChI=1S/C26H32N2O3S/c1-26(2,3)25(30)28-12-11-19-9-10-21(31-18-23(29)27-13-15-32-16-14-27)17-22(19)24(28)20-7-5-4-6-8-20/h4-10,17,24H,11-16,18H2,1-3H3
InChIKeyMYXTZCRJHADQGT-UHFFFAOYSA-N
MW452.62 g/mol
LogP4.16
Rot. Bonds4

About 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 42860370) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID42860370
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCc2ccc(OCC(=O)N3CCSCC3)cc2C1c1ccccc1
InChIInChI=1S/C26H32N2O3S/c1-26(2,3)25(30)28-12-11-19-9-10-21(31-18-23(29)27-13-15-32-16-14-27)17-22(19)24(28)20-7-5-4-6-8-20/h4-10,17,24H,11-16,18H2,1-3H3
InChIKeyMYXTZCRJHADQGT-UHFFFAOYSA-N
XLogP4.16
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

2-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-1-thiomorpholin-4-ylethanone
CID 46058065
2-[[2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methyl-N-propan-2-ylacetamide
CID 46058123
N-benzyl-2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-methylacetamide
CID 46058419
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-propylfuran-2-carboxamide
CID 93336950
1-[(1S)-1-(4-fluorophenyl)-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 93336206
5-[[(1R)-2-(2,2-dimethylpropanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(3-methylbutyl)furan-2-carboxamide
CID 93337879
2-[[2-(2,2-dimethylpropanoyl)-1-(3-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(2-pyridin-2-ylethyl)acetamide
CID 42860066
N-(2-methylpropyl)-2-[[(1R)-1-phenyl-2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93333975
2-[[2-(2,2-dimethylpropanoyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxy]-N-(pyridin-4-ylmethyl)acetamide
CID 42862669
N-ethyl-N-methyl-2-[[(1R)-2-(3-methylbutanoyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]acetamide
CID 93334985
1-[1-(4-fluorophenyl)-7-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 42860515
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 42860370) is 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is CC(C)(C)C(=O)N1CCc2ccc(OCC(=O)N3CCSCC3)cc2C1c1ccccc1.
What is the InChIKey of 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is MYXTZCRJHADQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-26(2,3)25(30)28-12-11-19-9-10-21(31-18-23(29)27-13-15-32-16-14-27)17-22(19)24(28)20-7-5-4-6-8-20/h4-10,17,24H,11-16,18H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 452.62 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[7-(2-oxo-2-thiomorpholin-4-ylethoxy)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 42860370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).