5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H49ClN8O5 — CID 166046186

About 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046186) has the molecular formula C45H49ClN8O5 and a molecular weight of 817.39 g/mol. Its IUPAC name is 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166046186
• Molecular Formula: C45H49ClN8O5
• Molecular Weight: 817.39 g/mol
• Exact Mass: 816.35
• IUPAC Name: 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4cccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c4)CC3)C2)cc1Cl
• InChI: InChI=1S/C45H49ClN8O5/c1-47-38-8-6-34(27-37(38)46)53-20-15-45(29-53)13-18-52(19-14-45)42(57)31-3-2-4-32(25-31)51-23-21-49(22-24-51)28-30-11-16-50(17-12-30)33-5-7-35-36(26-33)44(59)54(43(35)58)39-9-10-40(55)48-41(39)56/h2-8,25-27,30,39H,9-24,28-29H2,(H,48,55,56)
• InChIKey: IVLKBXDYDDOYQV-UHFFFAOYSA-N
• XLogP: 5.46
• 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	817.39
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046186) is 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CCC3(CCN(C(=O)c4cccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)c4)CC3)C2)cc1Cl.

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

The InChIKey is IVLKBXDYDDOYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49ClN8O5/c1-47-38-8-6-34(27-37(38)46)53-20-15-45(29-53)13-18-52(19-14-45)42(57)31-3-2-4-32(25-31)51-23-21-49(22-24-51)28-30-11-16-50(17-12-30)33-5-7-35-36(26-33)44(59)54(43(35)58)39-9-10-40(55)48-41(39)56/h2-8,25-27,30,39H,9-24,28-29H2,(H,48,55,56).

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

5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 817.39 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[3-[2-(3-chloro-4-isocyanophenyl)-2,8-diazaspiro[4.5]decane-8-carbonyl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).