3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride

C25H30ClN5O6 — CID 166141932

About 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride

3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride (PubChem CID 166141932) has the molecular formula C25H30ClN5O6 and a molecular weight of 532.00 g/mol. Its IUPAC name is 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
• PubChem CID: 166141932
• Molecular Formula: C25H30ClN5O6
• Molecular Weight: 532.00 g/mol
• Exact Mass: 531.19
• IUPAC Name: 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride
• SMILES: Cl.Nc1ccc(OCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)cc1
• InChI: InChI=1S/C25H29N5O6.ClH/c26-18-4-6-19(7-5-18)36-15-14-35-13-12-34-11-10-27-20-3-1-2-17-16-28-30(25(33)23(17)20)21-8-9-22(31)29-24(21)32;/h1-7,16,21,27H,8-15,26H2,(H,29,31,32);1H
• InChIKey: WZDCIXSNYXHRIM-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.00
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride?

The IUPAC name of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride (CID 166141932) is 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride?

The canonical SMILES for 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride is Cl.Nc1ccc(OCCOCCOCCNc2cccc3cnn(C4CCC(=O)NC4=O)c(=O)c23)cc1.

What is the InChIKey of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride?

The InChIKey is WZDCIXSNYXHRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O6.ClH/c26-18-4-6-19(7-5-18)36-15-14-35-13-12-34-11-10-27-20-3-1-2-17-16-28-30(25(33)23(17)20)21-8-9-22(31)29-24(21)32;/h1-7,16,21,27H,8-15,26H2,(H,29,31,32);1H.

What are the key properties of 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride?

3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride has a molecular weight of 532.00 g/mol, XLogP of 1.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-[2-[2-[2-(4-aminophenoxy)ethoxy]ethoxy]ethylamino]-1-oxophthalazin-2-yl]piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 166141932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).