7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione

C20H19N3O2S — CID 118505909

IUPAC7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione
SMILESCN1CCN(C2=C(Sc3ccccc3)C(=O)c3ccncc3C2=O)CC1
InChIInChI=1S/C20H19N3O2S/c1-22-9-11-23(12-10-22)17-18(24)16-13-21-8-7-15(16)19(25)20(17)26-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKeyXPEXOTFSPAZJTM-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.71
Rot. Bonds3

About 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione

7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione (PubChem CID 118505909) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione.

Molecular Properties

Compound Name7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione
PubChem CID118505909
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione
SMILESCN1CCN(C2=C(Sc3ccccc3)C(=O)c3ccncc3C2=O)CC1
InChIInChI=1S/C20H19N3O2S/c1-22-9-11-23(12-10-22)17-18(24)16-13-21-8-7-15(16)19(25)20(17)26-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
InChIKeyXPEXOTFSPAZJTM-UHFFFAOYSA-N
XLogP2.71
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-3-phenylsulfanylnaphthalene-1,4-dione
CID 118505462
1-(3,5-dimethylphenyl)-3-(4-methylpiperazin-1-yl)-4-phenylsulfanylpyrrole-2,5-dione
CID 23876620
3-chloro-1-(3-chloro-4-pyridinyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 52943093
1-methyl-4-[(6-phenylsulfanyl-3-pyridinyl)sulfonyl]piperazine
CID 17480565
2-(2,3,4,5,6-pentachlorophenyl)sulfanyl-3-thiomorpholin-4-ylnaphthalene-1,4-dione
CID 73356813
2-(4-methylpiperazin-1-yl)-4-oxo-3H-quinoline-3-carboxylic acid
CID 70365592
ethane;5-(4-methylpiperazin-1-yl)-2-phenylsulfanylaniline
CID 91542400
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
4-(4-methylpiperazin-1-yl)pyridine-3-sulfonic acid
CID 102538690
2-(4-iodophenyl)sulfanyl-3-methylnaphthalene-1,4-dione
CID 102344596
4-methyl-2,3-dihydro-1H-isoquinolino[6,7-f]quinoxaline-7,12-dione
CID 10802622
4-(4-methylpiperazin-1-yl)-6-phenylsulfanylpyrimidin-5-amine
CID 19138241

Frequently Asked Questions

What is the IUPAC name of 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione?
The IUPAC name of 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione (CID 118505909) is 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione.
What is the SMILES notation for 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione?
The canonical SMILES for 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione is CN1CCN(C2=C(Sc3ccccc3)C(=O)c3ccncc3C2=O)CC1.
What is the InChIKey of 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione?
The InChIKey is XPEXOTFSPAZJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-22-9-11-23(12-10-22)17-18(24)16-13-21-8-7-15(16)19(25)20(17)26-14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3.
What are the key properties of 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione?
7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione has a molecular weight of 365.46 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylpiperazin-1-yl)-6-phenylsulfanylisoquinoline-5,8-dione is sourced from PubChem (CID 118505909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).