3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H41N5O7S — CID 146526552

IUPAC3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCCN4CCN(CCOc5ccc(Oc6c(-c7ccc(O)cc7)sc7cc(O)ccc67)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H41N5O7S/c47-27-6-4-26(5-7-27)39-38(32-13-8-28(48)24-36(32)54-39)53-30-11-9-29(10-12-30)52-23-22-45-20-18-44(19-21-45)17-16-42-34-3-1-2-31-33(34)25-46(41(31)51)35-14-15-37(49)43-40(35)50/h1-13,24,35,42,47-48H,14-23,25H2,(H,43,49,50)
InChIKeyMPBHPBLEGABMJU-UHFFFAOYSA-N
MW747.87 g/mol
LogP5.64
Rot. Bonds12

About 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146526552) has the molecular formula C41H41N5O7S and a molecular weight of 747.87 g/mol. Its IUPAC name is 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146526552
Molecular FormulaC41H41N5O7S
Molecular Weight747.87 g/mol
Exact Mass747.27
IUPAC Name3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCCN4CCN(CCOc5ccc(Oc6c(-c7ccc(O)cc7)sc7cc(O)ccc67)cc5)CC4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C41H41N5O7S/c47-27-6-4-26(5-7-27)39-38(32-13-8-28(48)24-36(32)54-39)53-30-11-9-29(10-12-30)52-23-22-45-20-18-44(19-21-45)17-16-42-34-3-1-2-31-33(34)25-46(41(31)51)35-14-15-37(49)43-40(35)50/h1-13,24,35,42,47-48H,14-23,25H2,(H,43,49,50)
InChIKeyMPBHPBLEGABMJU-UHFFFAOYSA-N
XLogP5.64
TPSA143.91 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.87
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146526552) is 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCCN4CCN(CCOc5ccc(Oc6c(-c7ccc(O)cc7)sc7cc(O)ccc67)cc5)CC4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MPBHPBLEGABMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N5O7S/c47-27-6-4-26(5-7-27)39-38(32-13-8-28(48)24-36(32)54-39)53-30-11-9-29(10-12-30)52-23-22-45-20-18-44(19-21-45)17-16-42-34-3-1-2-31-33(34)25-46(41(31)51)35-14-15-37(49)43-40(35)50/h1-13,24,35,42,47-48H,14-23,25H2,(H,43,49,50).
What are the key properties of 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 747.87 g/mol, XLogP of 5.64, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[2-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146526552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).