4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C27H36N6O6 — CID 167463016

About 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167463016) has the molecular formula C27H36N6O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167463016
• Molecular Formula: C27H36N6O6
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.27
• IUPAC Name: 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: NC1CCC(N2CCN(C(=O)COCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C27H36N6O6/c28-17-4-6-18(7-5-17)31-11-13-32(14-12-31)23(35)16-39-15-10-29-20-3-1-2-19-24(20)27(38)33(26(19)37)21-8-9-22(34)30-25(21)36/h1-3,17-18,21,29H,4-16,28H2,(H,30,34,36)
• InChIKey: TYTXRABPONTGGT-UHFFFAOYSA-N
• XLogP: -0.07
• TPSA: 154.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167463016) is 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is NC1CCC(N2CCN(C(=O)COCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is TYTXRABPONTGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O6/c28-17-4-6-18(7-5-17)31-11-13-32(14-12-31)23(35)16-39-15-10-29-20-3-1-2-19-24(20)27(38)33(26(19)37)21-8-9-22(34)30-25(21)36/h1-3,17-18,21,29H,4-16,28H2,(H,30,34,36).

What are the key properties of 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 540.62 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-(4-aminocyclohexyl)piperazin-1-yl]-2-oxoethoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167463016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).