3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H52FN5O5 — CID 146567381

IUPAC3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCC3CCN(c4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4F)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C47H52FN5O5/c1-58-42-28-35(25-34-29-53(47(57)45(34)42)41-13-14-43(55)49-46(41)56)51-23-21-50(22-24-51)18-15-30-16-19-52(20-17-30)40-12-8-33(27-39(40)48)44-37(31-5-3-2-4-6-31)10-7-32-26-36(54)9-11-38(32)44/h2-6,8-9,11-12,25-28,30,37,41,44,54H,7,10,13-24,29H2,1H3,(H,49,55,56)/t37-,41?,44+/m1/s1
InChIKeyCIMZYWHCQLLSSV-ALPHEJHSSA-N
MW785.96 g/mol
LogP6.59
Rot. Bonds9

About 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567381) has the molecular formula C47H52FN5O5 and a molecular weight of 785.96 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146567381
Molecular FormulaC47H52FN5O5
Molecular Weight785.96 g/mol
Exact Mass785.40
IUPAC Name3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCC3CCN(c4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4F)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C47H52FN5O5/c1-58-42-28-35(25-34-29-53(47(57)45(34)42)41-13-14-43(55)49-46(41)56)51-23-21-50(22-24-51)18-15-30-16-19-52(20-17-30)40-12-8-33(27-39(40)48)44-37(31-5-3-2-4-6-31)10-7-32-26-36(54)9-11-38(32)44/h2-6,8-9,11-12,25-28,30,37,41,44,54H,7,10,13-24,29H2,1H3,(H,49,55,56)/t37-,41?,44+/m1/s1
InChIKeyCIMZYWHCQLLSSV-ALPHEJHSSA-N
XLogP6.59
TPSA105.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.96
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]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-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567381) is 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(CCC3CCN(c4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4F)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is CIMZYWHCQLLSSV-ALPHEJHSSA-N. The full InChI is InChI=1S/C47H52FN5O5/c1-58-42-28-35(25-34-29-53(47(57)45(34)42)41-13-14-43(55)49-46(41)56)51-23-21-50(22-24-51)18-15-30-16-19-52(20-17-30)40-12-8-33(27-39(40)48)44-37(31-5-3-2-4-6-31)10-7-32-26-36(54)9-11-38(32)44/h2-6,8-9,11-12,25-28,30,37,41,44,54H,7,10,13-24,29H2,1H3,(H,49,55,56)/t37-,41?,44+/m1/s1.
What are the key properties of 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 785.96 g/mol, XLogP of 6.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[1-[2-fluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).