2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

C26H28N2O5S — CID 40944828

IUPAC2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCC[C@H](C(=O)N1CCc2cc3c(cc2[C@@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H28N2O5S/c1-16-20-15-23-22(32-11-5-12-33-23)14-17(20)8-10-27(16)26(31)21(9-13-34-2)28-24(29)18-6-3-4-7-19(18)25(28)30/h3-4,6-7,14-16,21H,5,8-13H2,1-2H3/t16-,21+/m0/s1
InChIKeyVWXCMGOJTFJTKZ-HRAATJIYSA-N
MW480.59 g/mol
LogP3.71
Rot. Bonds5

About 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione

2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (PubChem CID 40944828) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
PubChem CID40944828
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
SMILESCSCC[C@H](C(=O)N1CCc2cc3c(cc2[C@@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H28N2O5S/c1-16-20-15-23-22(32-11-5-12-33-23)14-17(20)8-10-27(16)26(31)21(9-13-34-2)28-24(29)18-6-3-4-7-19(18)25(28)30/h3-4,6-7,14-16,21H,5,8-13H2,1-2H3/t16-,21+/m0/s1
InChIKeyVWXCMGOJTFJTKZ-HRAATJIYSA-N
XLogP3.71
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[(2S)-1-(2,3-dihydroindol-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 2678445
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl chloride
CID 14297354
2-[(2R)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7679706
1,3-benzodioxol-5-yl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401440
1,3-benzodioxol-5-yl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2401441
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 7920772
methyl 1-[2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]-2,3-dihydroindole-5-carboxylate
CID 42938054
(7S)-N-(4-fluorophenyl)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinoline-8-carboxamide
CID 51857953
[(3S)-2-oxooxolan-3-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 2404854
1-(6-methyl-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl)-2-thiophen-2-ylethanone
CID 110727478
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 22524598

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione (CID 40944828) is 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is CSCC[C@H](C(=O)N1CCc2cc3c(cc2[C@@H]1C)OCCCO3)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
The InChIKey is VWXCMGOJTFJTKZ-HRAATJIYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16-20-15-23-22(32-11-5-12-33-23)14-17(20)8-10-27(16)26(31)21(9-13-34-2)28-24(29)18-6-3-4-7-19(18)25(28)30/h3-4,6-7,14-16,21H,5,8-13H2,1-2H3/t16-,21+/m0/s1.
What are the key properties of 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione?
2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione has a molecular weight of 480.59 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[(7S)-7-methyl-2,3,4,7,9,10-hexahydro-[1,4]dioxepino[2,3-g]isoquinolin-8-yl]-4-methylsulfanyl-1-oxobutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 40944828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).