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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C57H67N7O6 — CID 171785634

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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171785634) has the molecular formula C57H67N7O6 and a molecular weight of 946.21 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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171785634
• Molecular Formula: C57H67N7O6
• Molecular Weight: 946.21 g/mol
• Exact Mass: 945.52
• 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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(C(=O)[C@H]5CCCC[C@@H]5C(=O)N5CCN(CC6CCN(c7ccc([C@@H]8c9ccc(O)cc9CC[C@@H]8c8ccccc8)cc7)CC6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C57H67N7O6/c65-45-16-19-47-41(35-45)12-17-46(39-6-2-1-3-7-39)53(47)40-10-13-43(14-11-40)60-24-22-38(23-25-60)36-59-26-28-62(29-27-59)55(68)49-8-4-5-9-50(49)56(69)63-32-30-61(31-33-63)44-15-18-48-42(34-44)37-64(57(48)70)51-20-21-52(66)58-54(51)67/h1-3,6-7,10-11,13-16,18-19,34-35,38,46,49-51,53,65H,4-5,8-9,12,17,20-33,36-37H2,(H,58,66,67)/t46-,49+,50+,51?,53+/m1/s1
• InChIKey: UYXBLEICIMMDHU-OEXSVEDBSA-N
• XLogP: 6.53
• TPSA: 137.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.21
LogP ≤ 5	6.53
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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171785634) 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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCN(C(=O)[C@H]5CCCC[C@@H]5C(=O)N5CCN(CC6CCN(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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UYXBLEICIMMDHU-OEXSVEDBSA-N. The full InChI is InChI=1S/C57H67N7O6/c65-45-16-19-47-41(35-45)12-17-46(39-6-2-1-3-7-39)53(47)40-10-13-43(14-11-40)60-24-22-38(23-25-60)36-59-26-28-62(29-27-59)55(68)49-8-4-5-9-50(49)56(69)63-32-30-61(31-33-63)44-15-18-48-42(34-44)37-64(57(48)70)51-20-21-52(66)58-54(51)67/h1-3,6-7,10-11,13-16,18-19,34-35,38,46,49-51,53,65H,4-5,8-9,12,17,20-33,36-37H2,(H,58,66,67)/t46-,49+,50+,51?,53+/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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 946.21 g/mol, XLogP of 6.53, 9 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]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171785634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).