2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione

C45H51N9O5 — CID 167565905

About 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione (PubChem CID 167565905) 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-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione
• PubChem CID: 167565905
• 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-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ncc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(C6CCC(Nc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)C3)CC2)cc1C
• InChI: InChI=1S/C45H51N9O5/c1-29-25-35(27-47-40(29)46-2)50-18-15-45(16-19-50)17-20-53(28-45)42(57)30-3-8-33(9-4-30)51-21-23-52(24-22-51)34-10-5-31(6-11-34)48-32-7-12-36-37(26-32)44(59)54(43(36)58)38-13-14-39(55)49-41(38)56/h3-4,7-9,12,25-27,31,34,38,48H,5-6,10-11,13-24,28H2,1H3,(H,49,55,56)
• InChIKey: FGWFEWSAKZVEHO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 142.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.96
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
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-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione (CID 167565905) is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione is [C-]#[N+]c1ncc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(C6CCC(Nc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)C3)CC2)cc1C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione?

The InChIKey is FGWFEWSAKZVEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51N9O5/c1-29-25-35(27-47-40(29)46-2)50-18-15-45(16-19-50)17-20-53(28-45)42(57)30-3-8-33(9-4-30)51-21-23-52(24-22-51)34-10-5-31(6-11-34)48-32-7-12-36-37(26-32)44(59)54(43(36)58)38-13-14-39(55)49-41(38)56/h3-4,7-9,12,25-27,31,34,38,48H,5-6,10-11,13-24,28H2,1H3,(H,49,55,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[4-[4-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione has a molecular weight of 797.96 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 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-[8-(6-isocyano-5-methyl-3-pyridinyl)-2,8-diazaspiro[4.5]decane-2-carbonyl]phenyl]piperazin-1-yl]cyclohexyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 167565905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).