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

C46H47N3O12S — CID 171058149

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCCN(CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C46H47N3O12S/c1-3-48(20-22-57-24-25-58-26-27-60-35-12-17-39-40(29-35)46(54)49(45(39)53)41-18-19-42(51)47-44(41)52)21-23-59-33-8-10-34(11-9-33)61-43-37(15-6-31-28-32(50)7-16-38(31)43)30-4-13-36(14-5-30)62(2,55)56/h4-17,28-29,41,50H,3,18-27H2,1-2H3,(H,47,51,52)
InChIKeyXYOYDRRBHGJHOW-UHFFFAOYSA-N
MW865.96 g/mol
LogP5.62
Rot. Bonds20

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 171058149) has the molecular formula C46H47N3O12S and a molecular weight of 865.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID171058149
Molecular FormulaC46H47N3O12S
Molecular Weight865.96 g/mol
Exact Mass865.29
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESCCN(CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1
InChIInChI=1S/C46H47N3O12S/c1-3-48(20-22-57-24-25-58-26-27-60-35-12-17-39-40(29-35)46(54)49(45(39)53)41-18-19-42(51)47-44(41)52)21-23-59-33-8-10-34(11-9-33)61-43-37(15-6-31-28-32(50)7-16-38(31)43)30-4-13-36(14-5-30)62(2,55)56/h4-17,28-29,41,50H,3,18-27H2,1-2H3,(H,47,51,52)
InChIKeyXYOYDRRBHGJHOW-UHFFFAOYSA-N
XLogP5.62
TPSA187.31 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500865.96
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 171058149) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is CCN(CCOCCOCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O)CCOc1ccc(Oc2c(-c3ccc(S(C)(=O)=O)cc3)ccc3cc(O)ccc23)cc1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is XYOYDRRBHGJHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H47N3O12S/c1-3-48(20-22-57-24-25-58-26-27-60-35-12-17-39-40(29-35)46(54)49(45(39)53)41-18-19-42(51)47-44(41)52)21-23-59-33-8-10-34(11-9-33)61-43-37(15-6-31-28-32(50)7-16-38(31)43)30-4-13-36(14-5-30)62(2,55)56/h4-17,28-29,41,50H,3,18-27H2,1-2H3,(H,47,51,52).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 865.96 g/mol, XLogP of 5.62, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[ethyl-[2-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenoxy]ethyl]amino]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 171058149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).