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

C56H69N7O4 — CID 171785590

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

3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171785590) has the molecular formula C56H69N7O4 and a molecular weight of 904.21 g/mol. Its IUPAC name is 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171785590
• Molecular Formula: C56H69N7O4
• Molecular Weight: 904.21 g/mol
• Exact Mass: 903.54
• IUPAC Name: 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(C[C@H]5CCCC[C@@H]5CN5CCN(C6CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C56H69N7O4/c64-48-16-19-50-41(35-48)12-17-49(39-6-2-1-3-7-39)54(50)40-10-13-45(14-11-40)60-24-22-46(23-25-60)61-30-26-58(27-31-61)36-42-8-4-5-9-43(42)37-59-28-32-62(33-29-59)47-15-18-51-44(34-47)38-63(56(51)67)52-20-21-53(65)57-55(52)66/h1-3,6-7,10-11,13-16,18-19,34-35,42-43,46,49,52,54,64H,4-5,8-9,12,17,20-33,36-38H2,(H,57,65,66)/t42-,43-,49-,52?,54+/m1/s1
• InChIKey: PFHXYFNOHZSMJX-JCUAVAGRSA-N
• XLogP: 7.23
• TPSA: 102.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.21
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171785590) is 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]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 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(C[C@H]5CCCC[C@@H]5CN5CCN(C6CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is PFHXYFNOHZSMJX-JCUAVAGRSA-N. The full InChI is InChI=1S/C56H69N7O4/c64-48-16-19-50-41(35-48)12-17-49(39-6-2-1-3-7-39)54(50)40-10-13-45(14-11-40)60-24-22-46(23-25-60)61-30-26-58(27-31-61)36-42-8-4-5-9-43(42)37-59-28-32-62(33-29-59)47-15-18-51-44(34-47)38-63(56(51)67)52-20-21-53(65)57-55(52)66/h1-3,6-7,10-11,13-16,18-19,34-35,42-43,46,49,52,54,64H,4-5,8-9,12,17,20-33,36-38H2,(H,57,65,66)/t42-,43-,49-,52?,54+/m1/s1.

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

3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 904.21 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[(1S,2S)-2-[[4-[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171785590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).