2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione

C38H43N9O5 — CID 167063549

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 167063549) has the molecular formula C38H43N9O5 and a molecular weight of 705.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 167063549
• Molecular Formula: C38H43N9O5
• Molecular Weight: 705.82 g/mol
• Exact Mass: 705.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCC(N6CCN7c8cc(-c9ccccc9O)nnc8NCC7C6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C38H43N9O5/c48-33-4-2-1-3-28(33)30-20-32-35(42-41-30)39-21-26-22-45(17-18-46(26)32)24-11-13-43(14-12-24)23-9-15-44(16-10-23)25-5-6-27-29(19-25)38(52)47(37(27)51)31-7-8-34(49)40-36(31)50/h1-6,19-20,23-24,26,31,48H,7-18,21-22H2,(H,39,42)(H,40,49,50)
• InChIKey: JBGNWJLVZLQJIS-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 154.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione (CID 167063549) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(N5CCC(N6CCN7c8cc(-c9ccccc9O)nnc8NCC7C6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is JBGNWJLVZLQJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N9O5/c48-33-4-2-1-3-28(33)30-20-32-35(42-41-30)39-21-26-22-45(17-18-46(26)32)24-11-13-43(14-12-24)23-9-15-44(16-10-23)25-5-6-27-29(19-25)38(52)47(37(27)51)31-7-8-34(49)40-36(31)50/h1-6,19-20,23-24,26,31,48H,7-18,21-22H2,(H,39,42)(H,40,49,50).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 705.82 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167063549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).