3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H47BrN4O5S — CID 147023179

About 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 147023179) has the molecular formula C45H47BrN4O5S and a molecular weight of 835.87 g/mol. Its IUPAC name is 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 147023179
• Molecular Formula: C45H47BrN4O5S
• Molecular Weight: 835.87 g/mol
• Exact Mass: 834.25
• IUPAC Name: 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCCCN4CCCN(CCCc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C45H47BrN4O5S/c46-34-12-10-32(11-13-34)43-42(38-18-14-35(51)28-40(38)56-43)55-36-15-7-30(8-16-36)6-3-22-49-24-4-23-48(25-26-49)21-2-1-5-31-9-17-37-33(27-31)29-50(45(37)54)39-19-20-41(52)47-44(39)53/h7-18,27-28,39,51H,1-6,19-26,29H2,(H,47,52,53)
• InChIKey: AWCVHWSYZXXEQY-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.87
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 147023179) is 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCCCN4CCCN(CCCc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AWCVHWSYZXXEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47BrN4O5S/c46-34-12-10-32(11-13-34)43-42(38-18-14-35(51)28-40(38)56-43)55-36-15-7-30(8-16-36)6-3-22-49-24-4-23-48(25-26-49)21-2-1-5-31-9-17-37-33(27-31)29-50(45(37)54)39-19-20-41(52)47-44(39)53/h7-18,27-28,39,51H,1-6,19-26,29H2,(H,47,52,53).

What are the key properties of 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 835.87 g/mol, XLogP of 8.55, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenyl]propyl]-1,4-diazepan-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 147023179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).