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

C51H60N6O4 — CID 171785594

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

(3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171785594) has the molecular formula C51H60N6O4 and a molecular weight of 821.08 g/mol. Its IUPAC name is (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171785594
• Molecular Formula: C51H60N6O4
• Molecular Weight: 821.08 g/mol
• Exact Mass: 820.47
• IUPAC Name: (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CC[C@@H](N2Cc3cc(N4CCN(C[C@@H]5CCCC[C@H]5CN5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C51H60N6O4/c58-43-16-19-45-37(31-43)12-17-44(35-6-2-1-3-7-35)49(45)36-10-13-41(14-11-36)55-26-22-53(23-27-55)32-38-8-4-5-9-39(38)33-54-24-28-56(29-25-54)42-15-18-46-40(30-42)34-57(51(46)61)47-20-21-48(59)52-50(47)60/h1-3,6-7,10-11,13-16,18-19,30-31,38-39,44,47,49,58H,4-5,8-9,12,17,20-29,32-34H2,(H,52,59,60)/t38-,39-,44+,47+,49-/m0/s1
• InChIKey: PZMLEKLEYHRKBJ-ONUFLQLWSA-N
• XLogP: 6.77
• TPSA: 99.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171785594) is (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CC[C@@H](N2Cc3cc(N4CCN(C[C@@H]5CCCC[C@H]5CN5CCN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is PZMLEKLEYHRKBJ-ONUFLQLWSA-N. The full InChI is InChI=1S/C51H60N6O4/c58-43-16-19-45-37(31-43)12-17-44(35-6-2-1-3-7-35)49(45)36-10-13-41(14-11-36)55-26-22-53(23-27-55)32-38-8-4-5-9-39(38)33-54-24-28-56(29-25-54)42-15-18-46-40(30-42)34-57(51(46)61)47-20-21-48(59)52-50(47)60/h1-3,6-7,10-11,13-16,18-19,30-31,38-39,44,47,49,58H,4-5,8-9,12,17,20-29,32-34H2,(H,52,59,60)/t38-,39-,44+,47+,49-/m0/s1.

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

(3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 821.08 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[6-[4-[[(1R,2R)-2-[[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171785594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).