5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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

C46H51ClN8O5 — CID 166045920

About 5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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 166045920) 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-methyl-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-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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: 166045920
• 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-methyl-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(N2CC3(CCN(C(=O)c4ccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)CC2C)cc1Cl
• InChI: InChI=1S/C46H51ClN8O5/c1-30-27-46(29-54(30)35-8-10-39(48-2)38(47)26-35)15-19-53(20-16-46)43(58)32-3-5-33(6-4-32)52-23-21-50(22-24-52)28-31-13-17-51(18-14-31)34-7-9-36-37(25-34)45(60)55(44(36)59)40-11-12-41(56)49-42(40)57/h3-10,25-26,30-31,40H,11-24,27-29H2,1H3,(H,49,56,57)
• InChIKey: KEBWUHDXFQFDHV-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 121.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.42
LogP ≤ 5	5.85
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-methyl-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-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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 166045920) is 5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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(N2CC3(CCN(C(=O)c4ccc(N5CCN(CC6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cc4)CC3)CC2C)cc1Cl.

What is the InChIKey of 5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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 KEBWUHDXFQFDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClN8O5/c1-30-27-46(29-54(30)35-8-10-39(48-2)38(47)26-35)15-19-53(20-16-46)43(58)32-3-5-33(6-4-32)52-23-21-50(22-24-52)28-31-13-17-51(18-14-31)34-7-9-36-37(25-34)45(60)55(44(36)59)40-11-12-41(56)49-42(40)57/h3-10,25-26,30-31,40H,11-24,27-29H2,1H3,(H,49,56,57).

What are the key properties of 5-[4-[[4-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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-[4-[2-(3-chloro-4-isocyanophenyl)-3-methyl-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 831.42 g/mol, XLogP of 5.85, 7 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-methyl-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 166045920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).