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

C46H50N4O7 — CID 146567380

IUPAC3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCC3(O)CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C46H50N4O7/c1-56-40-25-33(23-32-28-50(45(54)43(32)40)39-15-16-41(52)47-44(39)53)49-21-19-48(20-22-49)18-17-46(55)26-36(27-46)57-35-11-7-30(8-12-35)42-37(29-5-3-2-4-6-29)13-9-31-24-34(51)10-14-38(31)42/h2-8,10-12,14,23-25,36-37,39,42,51,55H,9,13,15-22,26-28H2,1H3,(H,47,52,53)/t36?,37-,39?,42+,46?/m1/s1
InChIKeyXNNJGMSWSDRAAA-OJNHBPFGSA-N
MW770.93 g/mol
LogP5.51
Rot. Bonds10

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

3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567380) has the molecular formula C46H50N4O7 and a molecular weight of 770.93 g/mol. Its IUPAC name is 3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146567380
Molecular FormulaC46H50N4O7
Molecular Weight770.93 g/mol
Exact Mass770.37
IUPAC Name3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CCC3(O)CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C46H50N4O7/c1-56-40-25-33(23-32-28-50(45(54)43(32)40)39-15-16-41(52)47-44(39)53)49-21-19-48(20-22-49)18-17-46(55)26-36(27-46)57-35-11-7-30(8-12-35)42-37(29-5-3-2-4-6-29)13-9-31-24-34(51)10-14-38(31)42/h2-8,10-12,14,23-25,36-37,39,42,51,55H,9,13,15-22,26-28H2,1H3,(H,47,52,53)/t36?,37-,39?,42+,46?/m1/s1
InChIKeyXNNJGMSWSDRAAA-OJNHBPFGSA-N
XLogP5.51
TPSA131.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.93
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]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-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]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-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567380) is 3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]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-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]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-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(CCC3(O)CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is XNNJGMSWSDRAAA-OJNHBPFGSA-N. The full InChI is InChI=1S/C46H50N4O7/c1-56-40-25-33(23-32-28-50(45(54)43(32)40)39-15-16-41(52)47-44(39)53)49-21-19-48(20-22-49)18-17-46(55)26-36(27-46)57-35-11-7-30(8-12-35)42-37(29-5-3-2-4-6-29)13-9-31-24-34(51)10-14-38(31)42/h2-8,10-12,14,23-25,36-37,39,42,51,55H,9,13,15-22,26-28H2,1H3,(H,47,52,53)/t36?,37-,39?,42+,46?/m1/s1.
What are the key properties of 3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 770.93 g/mol, XLogP of 5.51, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[1-hydroxy-3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]ethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).