3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H45N5O7S — CID 140899237

About 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 140899237) has the molecular formula C43H45N5O7S and a molecular weight of 775.93 g/mol. Its IUPAC name is 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 140899237
• Molecular Formula: C43H45N5O7S
• Molecular Weight: 775.93 g/mol
• Exact Mass: 775.30
• IUPAC Name: 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1ccc2c(Oc3ccc(OCCN4CCN(CCCNc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c(-c3ccc(O)cc3)sc2c1
• InChI: InChI=1S/C43H45N5O7S/c1-53-34-12-14-36-38(26-34)56-41(28-3-6-31(49)7-4-28)40(36)55-33-10-8-32(9-11-33)54-24-23-47-21-19-46(20-22-47)18-2-17-44-30-5-13-35-29(25-30)27-48(43(35)52)37-15-16-39(50)45-42(37)51/h3-14,25-26,37,44,49H,2,15-24,27H2,1H3,(H,45,50,51)
• InChIKey: TYTLIGSEEHEVRV-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 132.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.93
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 140899237) is 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1ccc2c(Oc3ccc(OCCN4CCN(CCCNc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)cc3)c(-c3ccc(O)cc3)sc2c1.

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

The InChIKey is TYTLIGSEEHEVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O7S/c1-53-34-12-14-36-38(26-34)56-41(28-3-6-31(49)7-4-28)40(36)55-33-10-8-32(9-11-33)54-24-23-47-21-19-46(20-22-47)18-2-17-44-30-5-13-35-29(25-30)27-48(43(35)52)37-15-16-39(50)45-42(37)51/h3-14,25-26,37,44,49H,2,15-24,27H2,1H3,(H,45,50,51).

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

3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 775.93 g/mol, XLogP of 6.33, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[2-[4-[[2-(4-hydroxyphenyl)-6-methoxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 140899237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).