5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione

C21H19Cl2N3O3 — CID 170861901

IUPAC5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione
SMILESCN1CCN(CC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)CC1
InChIInChI=1S/C21H19Cl2N3O3/c1-24-6-8-25(9-7-24)12-19(27)13-2-4-14(5-3-13)26-20(28)15-10-17(22)18(23)11-16(15)21(26)29/h2-5,10-11H,6-9,12H2,1H3
InChIKeyOZXUGGAGNLVXIP-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.22
Rot. Bonds4

About 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione

5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione (PubChem CID 170861901) has the molecular formula C21H19Cl2N3O3 and a molecular weight of 432.31 g/mol. Its IUPAC name is 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione
PubChem CID170861901
Molecular FormulaC21H19Cl2N3O3
Molecular Weight432.31 g/mol
Exact Mass431.08
IUPAC Name5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione
SMILESCN1CCN(CC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)CC1
InChIInChI=1S/C21H19Cl2N3O3/c1-24-6-8-25(9-7-24)12-19(27)13-2-4-14(5-3-13)26-20(28)15-10-17(22)18(23)11-16(15)21(26)29/h2-5,10-11H,6-9,12H2,1H3
InChIKeyOZXUGGAGNLVXIP-UHFFFAOYSA-N
XLogP3.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione (CID 170861901) is 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione is CN1CCN(CC(=O)c2ccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)cc2)CC1.
What is the InChIKey of 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione?
The InChIKey is OZXUGGAGNLVXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3/c1-24-6-8-25(9-7-24)12-19(27)13-2-4-14(5-3-13)26-20(28)15-10-17(22)18(23)11-16(15)21(26)29/h2-5,10-11H,6-9,12H2,1H3.
What are the key properties of 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione?
5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione has a molecular weight of 432.31 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 170861901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).