4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide

C22H30N4O5S — CID 71707583

IUPAC4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1
InChIInChI=1S/C22H30N4O5S/c1-23(2)32(29,30)26-11-9-24(10-12-26)15-20-21(27)19(16-31-22(20)28)14-25-8-7-17-5-3-4-6-18(17)13-25/h3-6,16,27H,7-15H2,1-2H3
InChIKeySUJFRTKZAVHZNE-UHFFFAOYSA-N
MW462.57 g/mol
LogP0.83
Rot. Bonds6

About 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide

4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 71707583) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID71707583
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Name4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1
InChIInChI=1S/C22H30N4O5S/c1-23(2)32(29,30)26-11-9-24(10-12-26)15-20-21(27)19(16-31-22(20)28)14-25-8-7-17-5-3-4-6-18(17)13-25/h3-6,16,27H,7-15H2,1-2H3
InChIKeySUJFRTKZAVHZNE-UHFFFAOYSA-N
XLogP0.83
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide (CID 71707583) is 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide is CN(C)S(=O)(=O)N1CCN(Cc2c(O)c(CN3CCc4ccccc4C3)coc2=O)CC1.
What is the InChIKey of 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is SUJFRTKZAVHZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-23(2)32(29,30)26-11-9-24(10-12-26)15-20-21(27)19(16-31-22(20)28)14-25-8-7-17-5-3-4-6-18(17)13-25/h3-6,16,27H,7-15H2,1-2H3.
What are the key properties of 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 462.57 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-4-hydroxy-2-oxopyran-3-yl]methyl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 71707583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).