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

C43H45N5O6S — CID 165073116

IUPAC3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(CCCNc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIInChI=1S/C43H45N5O6S/c1-28-3-5-29(6-4-28)41-40(36-14-8-32(49)26-38(36)55-41)54-34-11-9-33(10-12-34)53-24-23-47-21-19-46(20-22-47)18-2-17-44-31-7-13-35-30(25-31)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)
InChIKeyTWASCMQUXILUOP-UHFFFAOYSA-N
MW759.93 g/mol
LogP6.63
Rot. Bonds13

About 3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-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-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 165073116) has the molecular formula C43H45N5O6S and a molecular weight of 759.93 g/mol. Its IUPAC name is 3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID165073116
Molecular FormulaC43H45N5O6S
Molecular Weight759.93 g/mol
Exact Mass759.31
IUPAC Name3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(CCCNc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1
InChIInChI=1S/C43H45N5O6S/c1-28-3-5-29(6-4-28)41-40(36-14-8-32(49)26-38(36)55-41)54-34-11-9-33(10-12-34)53-24-23-47-21-19-46(20-22-47)18-2-17-44-31-7-13-35-30(25-31)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)
InChIKeyTWASCMQUXILUOP-UHFFFAOYSA-N
XLogP6.63
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.93
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-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-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-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-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 165073116) is 3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-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-[[6-hydroxy-2-(4-methylphenyl)-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-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cc1ccc(-c2sc3cc(O)ccc3c2Oc2ccc(OCCN3CCN(CCCNc4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cc2)cc1.
What is the InChIKey of 3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is TWASCMQUXILUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45N5O6S/c1-28-3-5-29(6-4-28)41-40(36-14-8-32(49)26-38(36)55-41)54-34-11-9-33(10-12-34)53-24-23-47-21-19-46(20-22-47)18-2-17-44-31-7-13-35-30(25-31)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-[[6-hydroxy-2-(4-methylphenyl)-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-[[6-hydroxy-2-(4-methylphenyl)-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 759.93 g/mol, XLogP of 6.63, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[4-[2-[4-[[6-hydroxy-2-(4-methylphenyl)-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 165073116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).