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

C46H48N4O7 — CID 146567341

IUPAC3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CC(=O)C3CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C46H48N4O7/c1-56-41-25-33(21-32-26-50(46(55)44(32)41)39-15-16-42(53)47-45(39)54)49-19-17-48(18-20-49)27-40(52)31-23-36(24-31)57-35-11-7-29(8-12-35)43-37(28-5-3-2-4-6-28)13-9-30-22-34(51)10-14-38(30)43/h2-8,10-12,14,21-22,25,31,36-37,39,43,51H,9,13,15-20,23-24,26-27H2,1H3,(H,47,53,54)/t31?,36?,37-,39?,43+/m1/s1
InChIKeyIZBVEBKPALVOTF-NABQZWMJSA-N
MW768.91 g/mol
LogP5.57
Rot. Bonds10

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

3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 146567341) has the molecular formula C46H48N4O7 and a molecular weight of 768.91 g/mol. Its IUPAC name is 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID146567341
Molecular FormulaC46H48N4O7
Molecular Weight768.91 g/mol
Exact Mass768.35
IUPAC Name3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(N2CCN(CC(=O)C3CC(Oc4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4)C3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C46H48N4O7/c1-56-41-25-33(21-32-26-50(46(55)44(32)41)39-15-16-42(53)47-45(39)54)49-19-17-48(18-20-49)27-40(52)31-23-36(24-31)57-35-11-7-29(8-12-35)43-37(28-5-3-2-4-6-28)13-9-30-22-34(51)10-14-38(30)43/h2-8,10-12,14,21-22,25,31,36-37,39,43,51H,9,13,15-20,23-24,26-27H2,1H3,(H,47,53,54)/t31?,36?,37-,39?,43+/m1/s1
InChIKeyIZBVEBKPALVOTF-NABQZWMJSA-N
XLogP5.57
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.91
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]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-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 146567341) is 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]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-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(CC(=O)C3CC(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-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is IZBVEBKPALVOTF-NABQZWMJSA-N. The full InChI is InChI=1S/C46H48N4O7/c1-56-41-25-33(21-32-26-50(46(55)44(32)41)39-15-16-42(53)47-45(39)54)49-19-17-48(18-20-49)27-40(52)31-23-36(24-31)57-35-11-7-29(8-12-35)43-37(28-5-3-2-4-6-28)13-9-30-22-34(51)10-14-38(30)43/h2-8,10-12,14,21-22,25,31,36-37,39,43,51H,9,13,15-20,23-24,26-27H2,1H3,(H,47,53,54)/t31?,36?,37-,39?,43+/m1/s1.
What are the key properties of 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 768.91 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[2-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclobutyl]-2-oxoethyl]piperazin-1-yl]-4-methoxy-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 146567341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).