3-[6-[4-[5-[3-[(1R,2S)-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 146587684

IUPAC3-[6-[4-[5-[3-[(1R,2S)-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
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=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)/t37-,40?,42+/m1/s1
InChIKeyQIPGOEGKZBZDSR-HWDLFVQOSA-N
MW730.88 g/mol
LogP6.53
Rot. Bonds11

About 3-[6-[4-[5-[3-[(1R,2S)-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-[(1R,2S)-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 146587684) has the molecular formula C44H47FN4O5 and a molecular weight of 730.88 g/mol. Its IUPAC name is 3-[6-[4-[5-[3-[(1R,2S)-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 Name3-[6-[4-[5-[3-[(1R,2S)-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 CID146587684
Molecular FormulaC44H47FN4O5
Molecular Weight730.88 g/mol
Exact Mass730.35
IUPAC Name3-[6-[4-[5-[3-[(1R,2S)-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
SMILESO=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)c5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=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)/t37-,40?,42+/m1/s1
InChIKeyQIPGOEGKZBZDSR-HWDLFVQOSA-N
XLogP6.53
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[5-[3-[(1R,2S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[5-[3-[(1R,2S)-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-[(1R,2S)-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 146587684) is 3-[6-[4-[5-[3-[(1R,2S)-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-[(1R,2S)-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-[(1R,2S)-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([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)c5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[5-[3-[(1R,2S)-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-HWDLFVQOSA-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)/t37-,40?,42+/m1/s1.
What are the key properties of 3-[6-[4-[5-[3-[(1R,2S)-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-[(1R,2S)-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-[(1R,2S)-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 146587684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).