2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione

C52H56N6O11S — CID 171058150

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC1CN(CCOCC(=O)N2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)[C@@H](C)CN1CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C52H56N6O11S/c1-33-31-57(25-27-68-39-9-11-40(12-10-39)69-49-42(15-6-36-28-38(59)8-17-43(36)49)35-4-13-41(14-5-35)70(3,65)66)34(2)30-56(33)24-26-67-32-48(61)55-22-20-54(21-23-55)37-7-16-44-45(29-37)52(64)58(51(44)63)46-18-19-47(60)53-50(46)62/h4-17,28-29,33-34,46,59H,18-27,30-32H2,1-3H3,(H,53,60,62)/t33-,34?,46?/m0/s1
InChIKeySBPFMVZEDDGLQK-ZAEJRLKMSA-N
MW973.12 g/mol
LogP4.95
Rot. Bonds15

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 171058150) has the molecular formula C52H56N6O11S and a molecular weight of 973.12 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID171058150
Molecular FormulaC52H56N6O11S
Molecular Weight973.12 g/mol
Exact Mass972.37
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCC1CN(CCOCC(=O)N2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)[C@@H](C)CN1CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C52H56N6O11S/c1-33-31-57(25-27-68-39-9-11-40(12-10-39)69-49-42(15-6-36-28-38(59)8-17-43(36)49)35-4-13-41(14-5-35)70(3,65)66)34(2)30-56(33)24-26-67-32-48(61)55-22-20-54(21-23-55)37-7-16-44-45(29-37)52(64)58(51(44)63)46-18-19-47(60)53-50(46)62/h4-17,28-29,33-34,46,59H,18-27,30-32H2,1-3H3,(H,53,60,62)/t33-,34?,46?/m0/s1
InChIKeySBPFMVZEDDGLQK-ZAEJRLKMSA-N
XLogP4.95
TPSA195.64 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.12
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione (CID 171058150) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione is CC1CN(CCOCC(=O)N2CCN(c3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)[C@@H](C)CN1CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is SBPFMVZEDDGLQK-ZAEJRLKMSA-N. The full InChI is InChI=1S/C52H56N6O11S/c1-33-31-57(25-27-68-39-9-11-40(12-10-39)69-49-42(15-6-36-28-38(59)8-17-43(36)49)35-4-13-41(14-5-35)70(3,65)66)34(2)30-56(33)24-26-67-32-48(61)55-22-20-54(21-23-55)37-7-16-44-45(29-37)52(64)58(51(44)63)46-18-19-47(60)53-50(46)62/h4-17,28-29,33-34,46,59H,18-27,30-32H2,1-3H3,(H,53,60,62)/t33-,34?,46?/m0/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 973.12 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[2-[(2S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]acetyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 171058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).