[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

C23H26N2O6S — CID 2362535

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O6S/c1-17-6-7-20(32(28,29)25-10-12-30-13-11-25)14-21(17)23(27)31-16-22(26)24-9-8-18-4-2-3-5-19(18)15-24/h2-7,14H,8-13,15-16H2,1H3
InChIKeyWTUOQXPSEFTEEC-UHFFFAOYSA-N
MW458.54 g/mol
LogP1.76
Rot. Bonds5

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2362535) has the molecular formula C23H26N2O6S and a molecular weight of 458.54 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2362535
Molecular FormulaC23H26N2O6S
Molecular Weight458.54 g/mol
Exact Mass458.15
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C23H26N2O6S/c1-17-6-7-20(32(28,29)25-10-12-30-13-11-25)14-21(17)23(27)31-16-22(26)24-9-8-18-4-2-3-5-19(18)15-24/h2-7,14H,8-13,15-16H2,1H3
InChIKeyWTUOQXPSEFTEEC-UHFFFAOYSA-N
XLogP1.76
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate (CID 2362535) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)OCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is WTUOQXPSEFTEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6S/c1-17-6-7-20(32(28,29)25-10-12-30-13-11-25)14-21(17)23(27)31-16-22(26)24-9-8-18-4-2-3-5-19(18)15-24/h2-7,14H,8-13,15-16H2,1H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 458.54 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-methyl-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2362535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).