2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C43H51FN10O6 — CID 170331191

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 170331191) has the molecular formula C43H51FN10O6 and a molecular weight of 822.94 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 170331191
• Molecular Formula: C43H51FN10O6
• Molecular Weight: 822.94 g/mol
• Exact Mass: 822.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: CCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1(C)C)C2
• InChI: InChI=1S/C43H51FN10O6/c1-4-43-23-45-37-34(21-32(47-48-37)29-6-5-7-31(44)36(29)56)52(43)19-17-51(25-43)41(60)53-18-16-49(24-42(53,2)3)22-26-12-14-50(15-13-26)27-8-9-28-30(20-27)40(59)54(39(28)58)33-10-11-35(55)46-38(33)57/h5-9,20-21,26,33,56H,4,10-19,22-25H2,1-3H3,(H,45,48)(H,46,55,57)
• InChIKey: YXNOZPGEAJTGEA-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 174.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.94
LogP ≤ 5	3.52
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-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 170331191) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is CCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCN(CC3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC1(C)C)C2.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is YXNOZPGEAJTGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51FN10O6/c1-4-43-23-45-37-34(21-32(47-48-37)29-6-5-7-31(44)36(29)56)52(43)19-17-51(25-43)41(60)53-18-16-49(24-42(53,2)3)22-26-12-14-50(15-13-26)27-8-9-28-30(20-27)40(59)54(39(28)58)33-10-11-35(55)46-38(33)57/h5-9,20-21,26,33,56H,4,10-19,22-25H2,1-3H3,(H,45,48)(H,46,55,57).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 822.94 g/mol, XLogP of 3.52, 6 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-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170331191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).