5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H52ClN5O5 — CID 175421976

About 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175421976) has the molecular formula C48H52ClN5O5 and a molecular weight of 814.43 g/mol. Its IUPAC name is 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175421976
• Molecular Formula: C48H52ClN5O5
• Molecular Weight: 814.43 g/mol
• Exact Mass: 813.37
• IUPAC Name: 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCCC(NCC5CCN(CCOc6ccc(C(=C(CCCl)c7ccccc7)c7ccccc7)cc6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C48H52ClN5O5/c49-24-21-40(34-8-3-1-4-9-34)45(35-10-5-2-6-11-35)36-13-16-39(17-14-36)59-29-28-52-26-22-33(23-27-52)31-50-37-12-7-25-53(32-37)38-15-18-41-42(30-38)48(58)54(47(41)57)43-19-20-44(55)51-46(43)56/h1-6,8-11,13-18,30,33,37,43,50H,7,12,19-29,31-32H2,(H,51,55,56)
• InChIKey: HIRHQSPSWKKVHM-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.43
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175421976) is 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCCC(NCC5CCN(CCOc6ccc(C(=C(CCCl)c7ccccc7)c7ccccc7)cc6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is HIRHQSPSWKKVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52ClN5O5/c49-24-21-40(34-8-3-1-4-9-34)45(35-10-5-2-6-11-35)36-13-16-39(17-14-36)59-29-28-52-26-22-33(23-27-52)31-50-37-12-7-25-53(32-37)38-15-18-41-42(30-38)48(58)54(47(41)57)43-19-20-44(55)51-46(43)56/h1-6,8-11,13-18,30,33,37,43,50H,7,12,19-29,31-32H2,(H,51,55,56).

What are the key properties of 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 814.43 g/mol, XLogP of 7.03, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[1-[2-[4-(4-chloro-1,2-diphenylbut-1-enyl)phenoxy]ethyl]piperidin-4-yl]methylamino]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175421976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).