6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione

C26H24N6O2 — CID 52915524

IUPAC6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCN1CCNCC1
InChIInChI=1S/C26H24N6O2/c33-25-20-8-4-7-19-23(32-17-22(28-29-32)18-5-2-1-3-6-18)10-9-21(24(19)20)26(34)31(25)16-15-30-13-11-27-12-14-30/h1-10,17,27H,11-16H2
InChIKeySURHJLZMHCSWBW-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.59
Rot. Bonds5

About 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione

6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52915524) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
PubChem CID52915524
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCN1CCNCC1
InChIInChI=1S/C26H24N6O2/c33-25-20-8-4-7-19-23(32-17-22(28-29-32)18-5-2-1-3-6-18)10-9-21(24(19)20)26(34)31(25)16-15-30-13-11-27-12-14-30/h1-10,17,27H,11-16H2
InChIKeySURHJLZMHCSWBW-UHFFFAOYSA-N
XLogP2.59
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione (CID 52915524) is 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C(=O)N1CCN1CCNCC1.
What is the InChIKey of 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is SURHJLZMHCSWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c33-25-20-8-4-7-19-23(32-17-22(28-29-32)18-5-2-1-3-6-18)10-9-21(24(19)20)26(34)31(25)16-15-30-13-11-27-12-14-30/h1-10,17,27H,11-16H2.
What are the key properties of 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione?
6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 452.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenyltriazol-1-yl)-2-(2-piperazin-1-ylethyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52915524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).