4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione

C46H50N4O4 — CID 159870467

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

4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 159870467) has the molecular formula C46H50N4O4 and a molecular weight of 722.93 g/mol. Its IUPAC name is 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• PubChem CID: 159870467
• Molecular Formula: C46H50N4O4
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.38
• IUPAC Name: 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6cccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)c6)CC5)CC4)ccc3C2=O)C(=O)C1
• InChI: InChI=1S/C46H50N4O4/c51-38-11-15-41-33(27-38)9-13-40(32-5-2-1-3-6-32)45(41)34-7-4-8-36(25-34)48-19-17-31(18-20-48)29-47-21-23-49(24-22-47)37-10-14-42-35(26-37)30-50(46(42)54)43-16-12-39(52)28-44(43)53/h1-8,10-11,14-15,25-27,31,40,43,45,51H,9,12-13,16-24,28-30H2/t40-,43?,45+/m0/s1
• InChIKey: RWCSPWPMAGHOQE-WAPPSMKQSA-N
• XLogP: 6.94
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The IUPAC name of 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 159870467) is 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione.

What is the SMILES notation for 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The canonical SMILES for 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6cccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)c6)CC5)CC4)ccc3C2=O)C(=O)C1.

What is the InChIKey of 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

The InChIKey is RWCSPWPMAGHOQE-WAPPSMKQSA-N. The full InChI is InChI=1S/C46H50N4O4/c51-38-11-15-41-33(27-38)9-13-40(32-5-2-1-3-6-32)45(41)34-7-4-8-36(25-34)48-19-17-31(18-20-48)29-47-21-23-49(24-22-47)37-10-14-42-35(26-37)30-50(46(42)54)43-16-12-39(52)28-44(43)53/h1-8,10-11,14-15,25-27,31,40,43,45,51H,9,12-13,16-24,28-30H2/t40-,43?,45+/m0/s1.

What are the key properties of 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione?

4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 722.93 g/mol, XLogP of 6.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-[[1-[3-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 159870467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).