2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione

C44H46N4O6 — CID 134582421

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H46N4O6/c49-33-10-15-36-31(26-33)8-13-35(29-4-2-1-3-5-29)41(36)30-6-11-34(12-7-30)54-25-24-47-22-19-28(20-23-47)18-21-45-32-9-14-37-38(27-32)44(53)48(43(37)52)39-16-17-40(50)46-42(39)51/h1-7,9-12,14-15,26-28,35,39,41,45,49H,8,13,16-25H2,(H,46,50,51)/t35-,39?,41+/m1/s1
InChIKeyJJVFURNPFNBWLL-OCRFBPLNSA-N
MW726.87 g/mol
LogP6.25
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione (PubChem CID 134582421) has the molecular formula C44H46N4O6 and a molecular weight of 726.87 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione
PubChem CID134582421
Molecular FormulaC44H46N4O6
Molecular Weight726.87 g/mol
Exact Mass726.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(NCCC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H46N4O6/c49-33-10-15-36-31(26-33)8-13-35(29-4-2-1-3-5-29)41(36)30-6-11-34(12-7-30)54-25-24-47-22-19-28(20-23-47)18-21-45-32-9-14-37-38(27-32)44(53)48(43(37)52)39-16-17-40(50)46-42(39)51/h1-7,9-12,14-15,26-28,35,39,41,45,49H,8,13,16-25H2,(H,46,50,51)/t35-,39?,41+/m1/s1
InChIKeyJJVFURNPFNBWLL-OCRFBPLNSA-N
XLogP6.25
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.87
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione (CID 134582421) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione?
The InChIKey is JJVFURNPFNBWLL-OCRFBPLNSA-N. The full InChI is InChI=1S/C44H46N4O6/c49-33-10-15-36-31(26-33)8-13-35(29-4-2-1-3-5-29)41(36)30-6-11-34(12-7-30)54-25-24-47-22-19-28(20-23-47)18-21-45-32-9-14-37-38(27-32)44(53)48(43(37)52)39-16-17-40(50)46-42(39)51/h1-7,9-12,14-15,26-28,35,39,41,45,49H,8,13,16-25H2,(H,46,50,51)/t35-,39?,41+/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione has a molecular weight of 726.87 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 134582421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).