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

C45H51N9O5 — CID 167645364

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 167645364) has the molecular formula C45H51N9O5 and a molecular weight of 797.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 167645364
• Molecular Formula: C45H51N9O5
• Molecular Weight: 797.96 g/mol
• Exact Mass: 797.40
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ncc(N2CCC3(CCN(c4ccc(C(=O)N5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)C2C)cc1C
• InChI: InChI=1S/C45H51N9O5/c1-29-26-35(28-47-40(29)46-3)53-21-16-45(30(53)2)14-19-50(20-15-45)32-6-4-31(5-7-32)42(57)52-24-22-51(23-25-52)33-12-17-49(18-13-33)34-8-9-36-37(27-34)44(59)54(43(36)58)38-10-11-39(55)48-41(38)56/h4-9,26-28,30,33,38H,10-25H2,1-2H3,(H,48,55,56)
• InChIKey: PUFSXOLNUNIAIL-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 134.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione (CID 167645364) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-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-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione is [C-]#[N+]c1ncc(N2CCC3(CCN(c4ccc(C(=O)N5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)C2C)cc1C.

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

The InChIKey is PUFSXOLNUNIAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N9O5/c1-29-26-35(28-47-40(29)46-3)53-21-16-45(30(53)2)14-19-50(20-15-45)32-6-4-31(5-7-32)42(57)52-24-22-51(23-25-52)33-12-17-49(18-13-33)34-8-9-36-37(27-34)44(59)54(43(36)58)38-10-11-39(55)48-41(38)56/h4-9,26-28,30,33,38H,10-25H2,1-2H3,(H,48,55,56).

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 797.96 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[4-[4-[2-(6-isocyano-5-methyl-3-pyridinyl)-1-methyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167645364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).