2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione

C36H41N9O5 — CID 163294573

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione (PubChem CID 163294573) has the molecular formula C36H41N9O5 and a molecular weight of 679.78 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione
• PubChem CID: 163294573
• Molecular Formula: C36H41N9O5
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.32
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCN4CCC(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C36H41N9O5/c46-30-8-2-1-5-24(30)27-19-29-33(41-40-27)38-20-23-21-43(17-18-44(23)29)22-11-15-42(16-12-22)14-4-13-37-26-7-3-6-25-32(26)36(50)45(35(25)49)28-9-10-31(47)39-34(28)48/h1-3,5-8,19,22-23,28,37,46H,4,9-18,20-21H2,(H,38,41)(H,39,47,48)/t23-,28?/m0/s1
• InChIKey: FFROYMHZFBQWSV-UHFKCPIBSA-N
• XLogP: 2.13
• TPSA: 163.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione (CID 163294573) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCN4CCC(N5CCN6c7cc(-c8ccccc8O)nnc7NC[C@H]6C5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione?

The InChIKey is FFROYMHZFBQWSV-UHFKCPIBSA-N. The full InChI is InChI=1S/C36H41N9O5/c46-30-8-2-1-5-24(30)27-19-29-33(41-40-27)38-20-23-21-43(17-18-44(23)29)22-11-15-42(16-12-22)14-4-13-37-26-7-3-6-25-32(26)36(50)45(35(25)49)28-9-10-31(47)39-34(28)48/h1-3,5-8,19,22-23,28,37,46H,4,9-18,20-21H2,(H,38,41)(H,39,47,48)/t23-,28?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione has a molecular weight of 679.78 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[4-[(10S)-4-(2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidin-1-yl]propylamino]isoindole-1,3-dione is sourced from PubChem (CID 163294573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).