3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C50H56N6O8S — CID 171058148

IUPAC3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)[C@@H](C)CN1CCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C50H56N6O8S/c1-33-31-55(26-27-63-40-10-12-41(13-11-40)64-48-43(16-7-36-28-39(57)9-17-44(36)48)35-5-14-42(15-6-35)65(3,61)62)34(2)30-54(33)25-22-52-20-23-53(24-21-52)38-8-4-37-32-56(50(60)45(37)29-38)46-18-19-47(58)51-49(46)59/h4-17,28-29,33-34,46,57H,18-27,30-32H2,1-3H3,(H,51,58,59)/t33-,34+,46?/m1/s1
InChIKeyNCSPQYVXADEBCI-YUPDXEAQSA-N
MW901.10 g/mol
LogP5.76
Rot. Bonds13

About 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171058148) has the molecular formula C50H56N6O8S and a molecular weight of 901.10 g/mol. Its IUPAC name is 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID171058148
Molecular FormulaC50H56N6O8S
Molecular Weight901.10 g/mol
Exact Mass900.39
IUPAC Name3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESC[C@@H]1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)[C@@H](C)CN1CCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1
InChIInChI=1S/C50H56N6O8S/c1-33-31-55(26-27-63-40-10-12-41(13-11-40)64-48-43(16-7-36-28-39(57)9-17-44(36)48)35-5-14-42(15-6-35)65(3,61)62)34(2)30-54(33)25-22-52-20-23-53(24-21-52)38-8-4-37-32-56(50(60)45(37)29-38)46-18-19-47(58)51-49(46)59/h4-17,28-29,33-34,46,57H,18-27,30-32H2,1-3H3,(H,51,58,59)/t33-,34+,46?/m1/s1
InChIKeyNCSPQYVXADEBCI-YUPDXEAQSA-N
XLogP5.76
TPSA152.27 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.10
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171058148) is 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1CN(CCOc2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)[C@@H](C)CN1CCN1CCN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)CC1.
What is the InChIKey of 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NCSPQYVXADEBCI-YUPDXEAQSA-N. The full InChI is InChI=1S/C50H56N6O8S/c1-33-31-55(26-27-63-40-10-12-41(13-11-40)64-48-43(16-7-36-28-39(57)9-17-44(36)48)35-5-14-42(15-6-35)65(3,61)62)34(2)30-54(33)25-22-52-20-23-53(24-21-52)38-8-4-37-32-56(50(60)45(37)29-38)46-18-19-47(58)51-49(46)59/h4-17,28-29,33-34,46,57H,18-27,30-32H2,1-3H3,(H,51,58,59)/t33-,34+,46?/m1/s1.
What are the key properties of 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 901.10 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-[(2R,5S)-4-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171058148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).