2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione

C28H34N2O3S — CID 54265997

IUPAC2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
SMILESC[C@@H]1CC2CCCCC2CN1CC(O)[C@H](CSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H34N2O3S/c1-19-15-20-9-5-6-10-21(20)16-29(19)17-26(31)25(18-34-22-11-3-2-4-12-22)30-27(32)23-13-7-8-14-24(23)28(30)33/h2-4,7-8,11-14,19-21,25-26,31H,5-6,9-10,15-18H2,1H3/t19-,20?,21?,25+,26?/m1/s1
InChIKeyRGURZVCTSJJWQR-ATNRYLQVSA-N
MW478.66 g/mol
LogP4.70
Rot. Bonds7

About 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione

2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione (PubChem CID 54265997) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
PubChem CID54265997
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC Name2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
SMILESC[C@@H]1CC2CCCCC2CN1CC(O)[C@H](CSc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H34N2O3S/c1-19-15-20-9-5-6-10-21(20)16-29(19)17-26(31)25(18-34-22-11-3-2-4-12-22)30-27(32)23-13-7-8-14-24(23)28(30)33/h2-4,7-8,11-14,19-21,25-26,31H,5-6,9-10,15-18H2,1H3/t19-,20?,21?,25+,26?/m1/s1
InChIKeyRGURZVCTSJJWQR-ATNRYLQVSA-N
XLogP4.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione (CID 54265997) is 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione is C[C@@H]1CC2CCCCC2CN1CC(O)[C@H](CSc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
The InChIKey is RGURZVCTSJJWQR-ATNRYLQVSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-19-15-20-9-5-6-10-21(20)16-29(19)17-26(31)25(18-34-22-11-3-2-4-12-22)30-27(32)23-13-7-8-14-24(23)28(30)33/h2-4,7-8,11-14,19-21,25-26,31H,5-6,9-10,15-18H2,1H3/t19-,20?,21?,25+,26?/m1/s1.
What are the key properties of 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione?
2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione has a molecular weight of 478.66 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-3-hydroxy-4-[(3R)-3-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 54265997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).