5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H51ClN8O5 — CID 166046021

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

5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166046021) has the molecular formula C46H51ClN8O5 and a molecular weight of 831.42 g/mol. Its IUPAC name is 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166046021
• Molecular Formula: C46H51ClN8O5
• Molecular Weight: 831.42 g/mol
• Exact Mass: 830.37
• IUPAC Name: 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)CC2(C)C)cc1Cl
• InChI: InChI=1S/C46H51ClN8O5/c1-45(2)28-46(29-54(45)34-9-11-38(48-3)37(47)27-34)16-20-51(21-17-46)31-6-4-30(5-7-31)42(58)53-24-22-52(23-25-53)32-14-18-50(19-15-32)33-8-10-35-36(26-33)44(60)55(43(35)59)39-12-13-40(56)49-41(39)57/h4-11,26-27,32,39H,12-25,28-29H2,1-2H3,(H,49,56,57)
• InChIKey: WJRJVBARCKURTK-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.42
LogP ≤ 5	5.99
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-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166046021) is 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is [C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(C(=O)N5CCN(C6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)CC2(C)C)cc1Cl.

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

The InChIKey is WJRJVBARCKURTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN8O5/c1-45(2)28-46(29-54(45)34-9-11-38(48-3)37(47)27-34)16-20-51(21-17-46)31-6-4-30(5-7-31)42(58)53-24-22-52(23-25-53)32-14-18-50(19-15-32)33-8-10-35-36(26-33)44(60)55(43(35)59)39-12-13-40(56)49-41(39)57/h4-11,26-27,32,39H,12-25,28-29H2,1-2H3,(H,49,56,57).

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

5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 831.42 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[2-(3-chloro-4-isocyanophenyl)-3,3-dimethyl-2,8-diazaspiro[4.5]decan-8-yl]benzoyl]piperazin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166046021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).