tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

C39H49ClN8O8 — CID 158727353

About tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (PubChem CID 158727353) has the molecular formula C39H49ClN8O8 and a molecular weight of 793.32 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
• PubChem CID: 158727353
• Molecular Formula: C39H49ClN8O8
• Molecular Weight: 793.32 g/mol
• Exact Mass: 792.34
• IUPAC Name: tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C22H28N4O5.C17H20N4O3.ClH/c1-22(2,3)31-21(30)25-10-8-24(9-11-25)15-4-5-16-14(12-15)13-26(20(16)29)17-6-7-18(27)23-19(17)28;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;/h4-5,12,17H,6-11,13H2,1-3H3,(H,23,27,28);1-2,9,14,18H,3-8,10H2,(H,19,22,23);1H
• InChIKey: BJSVLPCTEOSZSN-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 181.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.32
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?

The IUPAC name of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride (CID 158727353) is tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride.

What is the SMILES notation for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?

The canonical SMILES for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is CC(C)(C)OC(=O)N1CCN(c2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)CC1.Cl.O=C1CCC(N2Cc3cc(N4CCNCC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?

The InChIKey is BJSVLPCTEOSZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O5.C17H20N4O3.ClH/c1-22(2,3)31-21(30)25-10-8-24(9-11-25)15-4-5-16-14(12-15)13-26(20(16)29)17-6-7-18(27)23-19(17)28;22-15-4-3-14(16(23)19-15)21-10-11-9-12(1-2-13(11)17(21)24)20-7-5-18-6-8-20;/h4-5,12,17H,6-11,13H2,1-3H3,(H,23,27,28);1-2,9,14,18H,3-8,10H2,(H,19,22,23);1H.

What are the key properties of tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride?

tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride has a molecular weight of 793.32 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;3-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)piperidine-2,6-dione;hydrochloride is sourced from PubChem (CID 158727353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).