2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C46H52N8O5 — CID 167680736

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 167680736) has the molecular formula C46H52N8O5 and a molecular weight of 796.97 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 167680736
• Molecular Formula: C46H52N8O5
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.41
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)C2)cc1C
• InChI: InChI=1S/C46H52N8O5/c1-31-27-35(8-10-39(31)47-2)53-22-17-46(30-53)15-20-51(21-16-46)34-5-3-33(4-6-34)43(57)52-25-23-49(24-26-52)29-32-13-18-50(19-14-32)36-7-9-37-38(28-36)45(59)54(44(37)58)40-11-12-41(55)48-42(40)56/h3-10,27-28,32,40H,11-26,29-30H2,1H3,(H,48,55,56)
• InChIKey: VMSDXWHLUVJMEA-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 167680736) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-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-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(c4ccc(C(=O)N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)C2)cc1C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is VMSDXWHLUVJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N8O5/c1-31-27-35(8-10-39(31)47-2)53-22-17-46(30-53)15-20-51(21-16-46)34-5-3-33(4-6-34)43(57)52-25-23-49(24-26-52)29-32-13-18-50(19-14-32)36-7-9-37-38(28-36)45(59)54(44(37)58)40-11-12-41(55)48-42(40)56/h3-10,27-28,32,40H,11-26,29-30H2,1H3,(H,48,55,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 796.97 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[4-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167680736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).