3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C52H54FN5O5 — CID 134582546

IUPAC3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5(O)CCN(c6ccc([C@@H]7c8ccc(OCc9ccccc9)cc8CCC7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C52H54FN5O5/c53-40-11-6-36(7-12-40)44-17-10-38-31-43(63-33-35-4-2-1-3-5-35)16-19-45(38)49(44)37-8-13-41(14-9-37)56-24-22-52(62,23-25-56)34-55-26-28-57(29-27-55)42-15-18-46-39(30-42)32-58(51(46)61)47-20-21-48(59)54-50(47)60/h1-9,11-16,18-19,30-31,44,47,49,62H,10,17,20-29,32-34H2,(H,54,59,60)/t44?,47?,49-/m0/s1
InChIKeyCTYCIGIEVIFATN-VGGIZYPMSA-N
MW848.03 g/mol
LogP7.18
Rot. Bonds10

About 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134582546) has the molecular formula C52H54FN5O5 and a molecular weight of 848.03 g/mol. Its IUPAC name is 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134582546
Molecular FormulaC52H54FN5O5
Molecular Weight848.03 g/mol
Exact Mass847.41
IUPAC Name3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(N4CCN(CC5(O)CCN(c6ccc([C@@H]7c8ccc(OCc9ccccc9)cc8CCC7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C52H54FN5O5/c53-40-11-6-36(7-12-40)44-17-10-38-31-43(63-33-35-4-2-1-3-5-35)16-19-45(38)49(44)37-8-13-41(14-9-37)56-24-22-52(62,23-25-56)34-55-26-28-57(29-27-55)42-15-18-46-39(30-42)32-58(51(46)61)47-20-21-48(59)54-50(47)60/h1-9,11-16,18-19,30-31,44,47,49,62H,10,17,20-29,32-34H2,(H,54,59,60)/t44?,47?,49-/m0/s1
InChIKeyCTYCIGIEVIFATN-VGGIZYPMSA-N
XLogP7.18
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.03
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]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-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134582546) is 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(CC5(O)CCN(c6ccc([C@@H]7c8ccc(OCc9ccccc9)cc8CCC7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CTYCIGIEVIFATN-VGGIZYPMSA-N. The full InChI is InChI=1S/C52H54FN5O5/c53-40-11-6-36(7-12-40)44-17-10-38-31-43(63-33-35-4-2-1-3-5-35)16-19-45(38)49(44)37-8-13-41(14-9-37)56-24-22-52(62,23-25-56)34-55-26-28-57(29-27-55)42-15-18-46-39(30-42)32-58(51(46)61)47-20-21-48(59)54-50(47)60/h1-9,11-16,18-19,30-31,44,47,49,62H,10,17,20-29,32-34H2,(H,54,59,60)/t44?,47?,49-/m0/s1.
What are the key properties of 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 848.03 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[[1-[4-[(1R)-2-(4-fluorophenyl)-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-4-hydroxypiperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134582546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).