[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

C28H30N2O7S — CID 2464554

IUPAC[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C28H30N2O7S/c1-29(2)38(33,34)22-12-10-20(11-13-22)28(32)37-18-26(31)30-15-14-21-16-24(35-3)25(36-4)17-23(21)27(30)19-8-6-5-7-9-19/h5-13,16-17,27H,14-15,18H2,1-4H3/t27-/m0/s1
InChIKeyXLKBJSXJKOLVSA-MHZLTWQESA-N
MW538.62 g/mol
LogP3.29
Rot. Bonds8

About [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate

[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (PubChem CID 2464554) has the molecular formula C28H30N2O7S and a molecular weight of 538.62 g/mol. Its IUPAC name is [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
PubChem CID2464554
Molecular FormulaC28H30N2O7S
Molecular Weight538.62 g/mol
Exact Mass538.18
IUPAC Name[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2
InChIInChI=1S/C28H30N2O7S/c1-29(2)38(33,34)22-12-10-20(11-13-22)28(32)37-18-26(31)30-15-14-21-16-24(35-3)25(36-4)17-23(21)27(30)19-8-6-5-7-9-19/h5-13,16-17,27H,14-15,18H2,1-4H3/t27-/m0/s1
InChIKeyXLKBJSXJKOLVSA-MHZLTWQESA-N
XLogP3.29
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate (CID 2464554) is [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is COc1cc2c(cc1OC)[C@H](c1ccccc1)N(C(=O)COC(=O)c1ccc(S(=O)(=O)N(C)C)cc1)CC2.
What is the InChIKey of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
The InChIKey is XLKBJSXJKOLVSA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H30N2O7S/c1-29(2)38(33,34)22-12-10-20(11-13-22)28(32)37-18-26(31)30-15-14-21-16-24(35-3)25(36-4)17-23(21)27(30)19-8-6-5-7-9-19/h5-13,16-17,27H,14-15,18H2,1-4H3/t27-/m0/s1.
What are the key properties of [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate?
[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate has a molecular weight of 538.62 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2464554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).