benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide

C41H45BrN4O6S — CID 159455028

About benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide

benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide (PubChem CID 159455028) has the molecular formula C41H45BrN4O6S and a molecular weight of 801.80 g/mol. Its IUPAC name is benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide.

Molecular Properties

• Compound Name: benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide
• PubChem CID: 159455028
• Molecular Formula: C41H45BrN4O6S
• Molecular Weight: 801.80 g/mol
• Exact Mass: 800.22
• IUPAC Name: benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide
• SMILES: Br.O=C1CCC(N2CC3=C(CCC(N4CCN(CCCCOc5ccc(Oc6csc7cc(O)ccc67)cc5)CC4)=C3)C2=O)C(=O)N1.c1ccccc1
• InChI: InChI=1S/C35H38N4O6S.C6H6.BrH/c40-25-4-10-29-31(22-46-32(29)20-25)45-27-7-5-26(6-8-27)44-18-2-1-13-37-14-16-38(17-15-37)24-3-9-28-23(19-24)21-39(35(28)43)30-11-12-33(41)36-34(30)42;1-2-4-6-5-3-1;/h4-8,10,19-20,22,30,40H,1-3,9,11-18,21H2,(H,36,41,42);1-6H;1H
• InChIKey: MAJWRSXHNGEVQJ-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.80
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
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 benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide?

The IUPAC name of benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide (CID 159455028) is benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide.

What is the SMILES notation for benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide?

The canonical SMILES for benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide is Br.O=C1CCC(N2CC3=C(CCC(N4CCN(CCCCOc5ccc(Oc6csc7cc(O)ccc67)cc5)CC4)=C3)C2=O)C(=O)N1.c1ccccc1.

What is the InChIKey of benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide?

The InChIKey is MAJWRSXHNGEVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N4O6S.C6H6.BrH/c40-25-4-10-29-31(22-46-32(29)20-25)45-27-7-5-26(6-8-27)44-18-2-1-13-37-14-16-38(17-15-37)24-3-9-28-23(19-24)21-39(35(28)43)30-11-12-33(41)36-34(30)42;1-2-4-6-5-3-1;/h4-8,10,19-20,22,30,40H,1-3,9,11-18,21H2,(H,36,41,42);1-6H;1H.

What are the key properties of benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide?

benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide has a molecular weight of 801.80 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;3-[6-[4-[4-[4-[(6-hydroxy-1-benzothiophen-3-yl)oxy]phenoxy]butyl]piperazin-1-yl]-3-oxo-4,5-dihydro-1H-isoindol-2-yl]piperidine-2,6-dione;hydrobromide is sourced from PubChem (CID 159455028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).