5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one

C21H27N3O5S — CID 71705479

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one
SMILESCS(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1
InChIInChI=1S/C21H27N3O5S/c1-30(27,28)24-10-8-22(9-11-24)14-19-20(25)18(15-29-21(19)26)13-23-7-6-16-4-2-3-5-17(16)12-23/h2-5,15,25H,6-14H2,1H3
InChIKeyCAKAQOHKMCDLLR-UHFFFAOYSA-N
MW433.53 g/mol
LogP0.98
Rot. Bonds5

About 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one

5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one (PubChem CID 71705479) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one
PubChem CID71705479
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one
SMILESCS(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1
InChIInChI=1S/C21H27N3O5S/c1-30(27,28)24-10-8-22(9-11-24)14-19-20(25)18(15-29-21(19)26)13-23-7-6-16-4-2-3-5-17(16)12-23/h2-5,15,25H,6-14H2,1H3
InChIKeyCAKAQOHKMCDLLR-UHFFFAOYSA-N
XLogP0.98
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one (CID 71705479) is 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one is CS(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one?
The InChIKey is CAKAQOHKMCDLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-30(27,28)24-10-8-22(9-11-24)14-19-20(25)18(15-29-21(19)26)13-23-7-6-16-4-2-3-5-17(16)12-23/h2-5,15,25H,6-14H2,1H3.
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one?
5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one has a molecular weight of 433.53 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-3-[(4-methylsulfonylpiperazin-1-yl)methyl]pyran-2-one is sourced from PubChem (CID 71705479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).