2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one

C28H34N4O4S — CID 22430228

IUPAC2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C28H34N4O4S/c1-22-11-13-32(14-12-22)37(35,36)26-20-31(28(34)25-10-6-5-9-24(25)26)21-27(33)30-17-15-29(16-18-30)19-23-7-3-2-4-8-23/h2-10,20,22H,11-19,21H2,1H3
InChIKeyVHMAAUQOVQZMLZ-UHFFFAOYSA-N
MW522.67 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one

2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one (PubChem CID 22430228) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
PubChem CID22430228
Molecular FormulaC28H34N4O4S
Molecular Weight522.67 g/mol
Exact Mass522.23
IUPAC Name2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
SMILESCC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C28H34N4O4S/c1-22-11-13-32(14-12-22)37(35,36)26-20-31(28(34)25-10-6-5-9-24(25)26)21-27(33)30-17-15-29(16-18-30)19-23-7-3-2-4-8-23/h2-10,20,22H,11-19,21H2,1H3
InChIKeyVHMAAUQOVQZMLZ-UHFFFAOYSA-N
XLogP2.77
TPSA82.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.67
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one with MolForge

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Related Compounds

2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one
CID 22430231
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-methylpiperidin-1-yl)sulfonyl-1-oxoisoquinolin-2-yl]acetamide
CID 124772260
1-(4-benzylpiperazin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 108942723
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylisoquinolin-1-one
CID 46247927
1-(4-benzylpiperazin-1-yl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504526
2-[3-(benzenesulfonyl)indol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 16935305
2-(4-benzylpiperazin-1-yl)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 3229482
1-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 109002007
2-(4-morpholin-4-ylsulfonyl-1-oxoisoquinolin-2-yl)acetic acid
CID 53212250
(4-benzylpiperazin-1-yl)-[3-bromo-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 4000795
1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-3-pyrrolidin-1-ylsulfonylpyridin-2-one
CID 53161876
1-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromopyridin-2-one
CID 37317226

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?
The IUPAC name of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one (CID 22430228) is 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one.
What is the SMILES notation for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?
The canonical SMILES for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one is CC1CCN(S(=O)(=O)c2cn(CC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?
The InChIKey is VHMAAUQOVQZMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-22-11-13-32(14-12-22)37(35,36)26-20-31(28(34)25-10-6-5-9-24(25)26)21-27(33)30-17-15-29(16-18-30)19-23-7-3-2-4-8-23/h2-10,20,22H,11-19,21H2,1H3.
What are the key properties of 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one?
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one has a molecular weight of 522.67 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methylpiperidin-1-yl)sulfonylisoquinolin-1-one is sourced from PubChem (CID 22430228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).