4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide

C33H40N6O4 — CID 177318218

About 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide

4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide (PubChem CID 177318218) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide.

Molecular Properties

• Compound Name: 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide
• PubChem CID: 177318218
• Molecular Formula: C33H40N6O4
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.31
• IUPAC Name: 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide
• SMILES: CCCCCCNNC(=O)c1ccc(N2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
• InChI: InChI=1S/C33H40N6O4/c1-2-3-4-5-16-34-36-31(41)25-9-11-27(12-10-25)38-20-18-37(19-21-38)17-6-7-24-8-13-28-26(22-24)23-39(33(28)43)29-14-15-30(40)35-32(29)42/h8-13,22,29,34H,2-5,14-21,23H2,1H3,(H,36,41)(H,35,40,42)
• InChIKey: DENDEXHPXCREBJ-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 114.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide?

The IUPAC name of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide (CID 177318218) is 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide.

What is the SMILES notation for 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide?

The canonical SMILES for 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide is CCCCCCNNC(=O)c1ccc(N2CCN(CC#Cc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1.

What is the InChIKey of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide?

The InChIKey is DENDEXHPXCREBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-2-3-4-5-16-34-36-31(41)25-9-11-27(12-10-25)38-20-18-37(19-21-38)17-6-7-24-8-13-28-26(22-24)23-39(33(28)43)29-14-15-30(40)35-32(29)42/h8-13,22,29,34H,2-5,14-21,23H2,1H3,(H,36,41)(H,35,40,42).

What are the key properties of 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide?

4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide has a molecular weight of 584.72 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]prop-2-ynyl]piperazin-1-yl]-N'-hexylbenzohydrazide is sourced from PubChem (CID 177318218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).