3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H43BrN4O6S — CID 146527383

About 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146527383) has the molecular formula C43H43BrN4O6S and a molecular weight of 823.81 g/mol. Its IUPAC name is 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 146527383
• Molecular Formula: C43H43BrN4O6S
• Molecular Weight: 823.81 g/mol
• Exact Mass: 822.21
• IUPAC Name: 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(NCCCC4CCN(CCOc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H43BrN4O6S/c44-30-5-3-28(4-6-30)41-40(36-14-8-32(49)25-38(36)55-41)54-34-11-9-33(10-12-34)53-23-22-47-20-17-27(18-21-47)2-1-19-45-31-7-13-35-29(24-31)26-48(43(35)52)37-15-16-39(50)46-42(37)51/h3-14,24-25,27,37,45,49H,1-2,15-23,26H2,(H,46,50,51)
• InChIKey: HDDZFMMODRJZFU-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 120.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.81
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146527383) is 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(NCCCC4CCN(CCOc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is HDDZFMMODRJZFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43BrN4O6S/c44-30-5-3-28(4-6-30)41-40(36-14-8-32(49)25-38(36)55-41)54-34-11-9-33(10-12-34)53-23-22-47-20-17-27(18-21-47)2-1-19-45-31-7-13-35-29(24-31)26-48(43(35)52)37-15-16-39(50)46-42(37)51/h3-14,24-25,27,37,45,49H,1-2,15-23,26H2,(H,46,50,51).

What are the key properties of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 823.81 g/mol, XLogP of 8.57, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146527383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).