5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one

C20H24N2O3S — CID 71710052

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCSCC1
InChIInChI=1S/C20H24N2O3S/c23-19-17(12-22-6-5-15-3-1-2-4-16(15)11-22)14-25-20(24)18(19)13-21-7-9-26-10-8-21/h1-4,14,23H,5-13H2
InChIKeyKLFJHRXJHOXXCU-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.45
Rot. Bonds4

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one (PubChem CID 71710052) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one
PubChem CID71710052
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one
SMILESO=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCSCC1
InChIInChI=1S/C20H24N2O3S/c23-19-17(12-22-6-5-15-3-1-2-4-16(15)11-22)14-25-20(24)18(19)13-21-7-9-26-10-8-21/h1-4,14,23H,5-13H2
InChIKeyKLFJHRXJHOXXCU-UHFFFAOYSA-N
XLogP2.45
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one (CID 71710052) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one is O=c1occ(CN2CCc3ccccc3C2)c(O)c1CN1CCSCC1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one?
The InChIKey is KLFJHRXJHOXXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c23-19-17(12-22-6-5-15-3-1-2-4-16(15)11-22)14-25-20(24)18(19)13-21-7-9-26-10-8-21/h1-4,14,23H,5-13H2.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one has a molecular weight of 372.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-(thiomorpholin-4-ylmethyl)pyran-2-one is sourced from PubChem (CID 71710052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).