3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H47FN4O5 — CID 142368206

About 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 142368206) has the molecular formula C44H47FN4O5 and a molecular weight of 730.88 g/mol. Its IUPAC name is 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 142368206
• Molecular Formula: C44H47FN4O5
• Molecular Weight: 730.88 g/mol
• Exact Mass: 730.35
• IUPAC Name: 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc(C6c7ccc(O)cc7CCC6c6ccc(F)cc6)c5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C44H47FN4O5/c45-33-10-7-29(8-11-33)37-14-9-30-26-35(50)13-16-38(30)42(37)31-5-4-6-36(27-31)54-24-3-1-2-19-47-20-22-48(23-21-47)34-12-15-39-32(25-34)28-49(44(39)53)40-17-18-41(51)46-43(40)52/h4-8,10-13,15-16,25-27,37,40,42,50H,1-3,9,14,17-24,28H2,(H,46,51,52)
• InChIKey: QIPGOEGKZBZDSR-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 102.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.88
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 142368206) is 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc(C6c7ccc(O)cc7CCC6c6ccc(F)cc6)c5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QIPGOEGKZBZDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN4O5/c45-33-10-7-29(8-11-33)37-14-9-30-26-35(50)13-16-38(30)42(37)31-5-4-6-36(27-31)54-24-3-1-2-19-47-20-22-48(23-21-47)34-12-15-39-32(25-34)28-49(44(39)53)40-17-18-41(51)46-43(40)52/h4-8,10-13,15-16,25-27,37,40,42,50H,1-3,9,14,17-24,28H2,(H,46,51,52).

What are the key properties of 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 730.88 g/mol, XLogP of 6.53, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[5-[3-[2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 142368206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).