3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H39BrN4O5S — CID 159414847

About 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 159414847) has the molecular formula C42H39BrN4O5S and a molecular weight of 791.77 g/mol. Its IUPAC name is 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 159414847
• Molecular Formula: C42H39BrN4O5S
• Molecular Weight: 791.77 g/mol
• Exact Mass: 790.18
• IUPAC Name: 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: Cc1ccc2c(Oc3ccc(OC4CC(N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C4)cc3)c(-c3ccc(Br)cc3)sc2c1
• InChI: InChI=1S/C42H39BrN4O5S/c1-25-2-12-35-37(20-25)53-40(26-3-5-28(43)6-4-26)39(35)52-32-10-8-31(9-11-32)51-33-22-30(23-33)46-18-16-45(17-19-46)29-7-13-34-27(21-29)24-47(42(34)50)36-14-15-38(48)44-41(36)49/h2-13,20-21,30,33,36H,14-19,22-24H2,1H3,(H,44,48,49)
• InChIKey: IOVRIUBXFIPJOK-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.77
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 159414847) is 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc2c(Oc3ccc(OC4CC(N5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)C4)cc3)c(-c3ccc(Br)cc3)sc2c1.

What is the InChIKey of 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IOVRIUBXFIPJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39BrN4O5S/c1-25-2-12-35-37(20-25)53-40(26-3-5-28(43)6-4-26)39(35)52-32-10-8-31(9-11-32)51-33-22-30(23-33)46-18-16-45(17-19-46)29-7-13-34-27(21-29)24-47(42(34)50)36-14-15-38(48)44-41(36)49/h2-13,20-21,30,33,36H,14-19,22-24H2,1H3,(H,44,48,49).

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

3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 791.77 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3-[4-[[2-(4-bromophenyl)-6-methyl-1-benzothiophen-3-yl]oxy]phenoxy]cyclobutyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 159414847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).