4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H51ClN6O8 — CID 158749080

About 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158749080) has the molecular formula C49H51ClN6O8 and a molecular weight of 887.43 g/mol. Its IUPAC name is 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 158749080
• Molecular Formula: C49H51ClN6O8
• Molecular Weight: 887.43 g/mol
• Exact Mass: 886.35
• IUPAC Name: 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(-c2ccc(CCc3ccc(OC4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c(-c3ccc(Cl)c(C)c3)c2O)n(C)n1
• InChI: InChI=1S/C49H51ClN6O8/c1-29-27-33(12-16-38(29)50)44-32(11-15-36(46(44)59)41-28-30(2)53-54(41)3)10-7-31-8-13-34(14-9-31)64-35-19-23-55(24-20-35)43(58)21-25-63-26-22-51-39-6-4-5-37-45(39)49(62)56(48(37)61)40-17-18-42(57)52-47(40)60/h4-6,8-9,11-16,27-28,35,40,51,59H,7,10,17-26H2,1-3H3,(H,52,57,60)
• InChIKey: BHPGTMPLDMNMSR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 172.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.43
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 158749080) is 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(-c2ccc(CCc3ccc(OC4CCN(C(=O)CCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c(-c3ccc(Cl)c(C)c3)c2O)n(C)n1.

What is the InChIKey of 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is BHPGTMPLDMNMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51ClN6O8/c1-29-27-33(12-16-38(29)50)44-32(11-15-36(46(44)59)41-28-30(2)53-54(41)3)10-7-31-8-13-34(14-9-31)64-35-19-23-55(24-20-35)43(58)21-25-63-26-22-51-39-6-4-5-37-45(39)49(62)56(48(37)61)40-17-18-42(57)52-47(40)60/h4-6,8-9,11-16,27-28,35,40,51,59H,7,10,17-26H2,1-3H3,(H,52,57,60).

What are the key properties of 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 887.43 g/mol, XLogP of 6.80, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[4-[4-[2-[2-(4-chloro-3-methylphenyl)-4-(2,5-dimethylpyrazol-3-yl)-3-hydroxyphenyl]ethyl]phenoxy]piperidin-1-yl]-3-oxopropoxy]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158749080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).