2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione

C44H45FN4O6 — CID 134582903

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)c5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H45FN4O6/c45-31-10-7-28(8-11-31)35-14-9-29-25-33(50)13-16-36(29)41(35)30-5-4-6-34(26-30)55-24-3-1-2-19-47-20-22-48(23-21-47)32-12-15-37-38(27-32)44(54)49(43(37)53)39-17-18-40(51)46-42(39)52/h4-8,10-13,15-16,25-27,35,39,41,50H,1-3,9,14,17-24H2,(H,46,51,52)/t35-,39?,41+/m1/s1
InChIKeyLTMNUHCDFLXNMQ-OCRFBPLNSA-N
MW744.86 g/mol
LogP6.17
Rot. Bonds11

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 134582903) has the molecular formula C44H45FN4O6 and a molecular weight of 744.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID134582903
Molecular FormulaC44H45FN4O6
Molecular Weight744.86 g/mol
Exact Mass744.33
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)c5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H45FN4O6/c45-31-10-7-28(8-11-31)35-14-9-29-25-33(50)13-16-36(29)41(35)30-5-4-6-34(26-30)55-24-3-1-2-19-47-20-22-48(23-21-47)32-12-15-37-38(27-32)44(54)49(43(37)53)39-17-18-40(51)46-42(39)52/h4-8,10-13,15-16,25-27,35,39,41,50H,1-3,9,14,17-24H2,(H,46,51,52)/t35-,39?,41+/m1/s1
InChIKeyLTMNUHCDFLXNMQ-OCRFBPLNSA-N
XLogP6.17
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.86
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione (CID 134582903) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)c5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is LTMNUHCDFLXNMQ-OCRFBPLNSA-N. The full InChI is InChI=1S/C44H45FN4O6/c45-31-10-7-28(8-11-31)35-14-9-29-25-33(50)13-16-36(29)41(35)30-5-4-6-34(26-30)55-24-3-1-2-19-47-20-22-48(23-21-47)32-12-15-37-38(27-32)44(54)49(43(37)53)39-17-18-40(51)46-42(39)52/h4-8,10-13,15-16,25-27,35,39,41,50H,1-3,9,14,17-24H2,(H,46,51,52)/t35-,39?,41+/m1/s1.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 744.86 g/mol, XLogP of 6.17, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[5-[3-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134582903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).