3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C48H51FN4O6 — CID 146567366

IUPAC3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(C3CC4CC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C48H51FN4O6/c1-58-43-26-36(22-33-27-53(48(57)46(33)43)42-14-15-44(55)50-47(42)56)52-18-16-51(17-19-52)35-20-31-24-39(25-32(31)21-35)59-38-10-4-29(5-11-38)45-40(28-2-7-34(49)8-3-28)12-6-30-23-37(54)9-13-41(30)45/h2-5,7-11,13,22-23,26,31-32,35,39-40,42,45,54H,6,12,14-21,24-25,27H2,1H3,(H,50,55,56)/t31?,32?,35?,39?,40-,42?,45+/m1/s1
InChIKeyMCJHCDFQOSUXRR-ZIOAPHDFSA-N
MW798.96 g/mol
LogP6.92
Rot. Bonds8

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

3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567366) has the molecular formula C48H51FN4O6 and a molecular weight of 798.96 g/mol. Its IUPAC name is 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146567366
Molecular FormulaC48H51FN4O6
Molecular Weight798.96 g/mol
Exact Mass798.38
IUPAC Name3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(C3CC4CC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C48H51FN4O6/c1-58-43-26-36(22-33-27-53(48(57)46(33)43)42-14-15-44(55)50-47(42)56)52-18-16-51(17-19-52)35-20-31-24-39(25-32(31)21-35)59-38-10-4-29(5-11-38)45-40(28-2-7-34(49)8-3-28)12-6-30-23-37(54)9-13-41(30)45/h2-5,7-11,13,22-23,26,31-32,35,39-40,42,45,54H,6,12,14-21,24-25,27H2,1H3,(H,50,55,56)/t31?,32?,35?,39?,40-,42?,45+/m1/s1
InChIKeyMCJHCDFQOSUXRR-ZIOAPHDFSA-N
XLogP6.92
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.96
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-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-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567366) is 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(C3CC4CC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is MCJHCDFQOSUXRR-ZIOAPHDFSA-N. The full InChI is InChI=1S/C48H51FN4O6/c1-58-43-26-36(22-33-27-53(48(57)46(33)43)42-14-15-44(55)50-47(42)56)52-18-16-51(17-19-52)35-20-31-24-39(25-32(31)21-35)59-38-10-4-29(5-11-38)45-40(28-2-7-34(49)8-3-28)12-6-30-23-37(54)9-13-41(30)45/h2-5,7-11,13,22-23,26,31-32,35,39-40,42,45,54H,6,12,14-21,24-25,27H2,1H3,(H,50,55,56)/t31?,32?,35?,39?,40-,42?,45+/m1/s1.
What are the key properties of 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.96 g/mol, XLogP of 6.92, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).