4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride

C23H33Cl2N5O5 — CID 166428482

About 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride

4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride (PubChem CID 166428482) has the molecular formula C23H33Cl2N5O5 and a molecular weight of 530.45 g/mol. Its IUPAC name is 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride.

Molecular Properties

• Compound Name: 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
• PubChem CID: 166428482
• Molecular Formula: C23H33Cl2N5O5
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.19
• IUPAC Name: 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride
• SMILES: Cl.Cl.NCCCOCCCN1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C23H31N5O5.2ClH/c24-8-2-14-33-15-3-9-26-10-12-27(13-11-26)17-5-1-4-16-20(17)23(32)28(22(16)31)18-6-7-19(29)25-21(18)30;;/h1,4-5,18H,2-3,6-15,24H2,(H,25,29,30);2*1H
• InChIKey: ZUEYAUWKKKYDPH-UHFFFAOYSA-N
• XLogP: 0.81
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?

The IUPAC name of 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride (CID 166428482) is 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride.

What is the SMILES notation for 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?

The canonical SMILES for 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride is Cl.Cl.NCCCOCCCN1CCN(c2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?

The InChIKey is ZUEYAUWKKKYDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O5.2ClH/c24-8-2-14-33-15-3-9-26-10-12-27(13-11-26)17-5-1-4-16-20(17)23(32)28(22(16)31)18-6-7-19(29)25-21(18)30;;/h1,4-5,18H,2-3,6-15,24H2,(H,25,29,30);2*1H.

What are the key properties of 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride?

4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride has a molecular weight of 530.45 g/mol, XLogP of 0.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(3-aminopropoxy)propyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrochloride is sourced from PubChem (CID 166428482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).