2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C46H52N8O5 — CID 167691623

About 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 167691623) has the molecular formula C46H52N8O5 and a molecular weight of 796.97 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 167691623
• Molecular Formula: C46H52N8O5
• Molecular Weight: 796.97 g/mol
• Exact Mass: 796.41
• IUPAC Name: 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)CC7=O)C8=O)CC6)CC5)nc4)CC3)C2)cc1C
• InChI: InChI=1S/C46H52N8O5/c1-31-25-34(5-8-39(31)47-2)53-20-15-46(30-53)13-18-52(19-14-46)43(57)33-3-10-42(48-28-33)51-23-21-49(22-24-51)29-32-11-16-50(17-12-32)35-4-7-37-38(26-35)45(59)54(44(37)58)40-9-6-36(55)27-41(40)56/h3-5,7-8,10,25-26,28,32,40H,6,9,11-24,27,29-30H2,1H3
• InChIKey: XAMAHKBFJPOWJB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 122.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.97
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 167691623) is 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4ccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)CC7=O)C8=O)CC6)CC5)nc4)CC3)C2)cc1C.

What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

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

What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 796.97 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dioxocyclohexyl)-5-[4-[[4-[5-[2-(4-isocyano-3-methylphenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]-2-pyridinyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 167691623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).