(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C96H110N10O8 — CID 160913523

About (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 160913523) has the molecular formula C96H110N10O8 and a molecular weight of 1532.00 g/mol. Its IUPAC name is (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 160913523
• Molecular Formula: C96H110N10O8
• Molecular Weight: 1532.00 g/mol
• Exact Mass: 1530.85
• IUPAC Name: (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(C)Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CC(CN3CCCN(CCc4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)C2)cc1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(CC5CN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C50H59N5O4.C46H51N5O4/c1-50(2,3)59-41-16-19-43-38(29-41)13-18-42(36-8-5-4-6-9-36)47(43)37-11-14-40(15-12-37)54-31-35(32-54)30-53-24-7-23-52(26-27-53)25-22-34-10-17-44-39(28-34)33-55(49(44)58)45-20-21-46(56)51-48(45)57;52-38-13-16-40-35(26-38)10-15-39(33-5-2-1-3-6-33)44(40)34-8-11-37(12-9-34)50-28-32(29-50)27-49-21-4-20-48(23-24-49)22-19-31-7-14-41-36(25-31)30-51(46(41)55)42-17-18-43(53)47-45(42)54/h4-6,8-12,14-17,19,28-29,35,42,45,47H,7,13,18,20-27,30-33H2,1-3H3,(H,51,56,57);1-3,5-9,11-14,16,25-26,32,39,42,44,52H,4,10,15,17-24,27-30H2,(H,47,53,54)/t42-,45+,47+;39-,42+,44+/m11/s1
• InChIKey: SRCILECCCSKKRB-OUXGLQLMSA-N
• XLogP: 12.88
• TPSA: 181.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1532.00
LogP ≤ 5	12.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 160913523) is (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(C)Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CC(CN3CCCN(CCc4ccc5c(c4)CN([C@H]4CCC(=O)NC4=O)C5=O)CC3)C2)cc1.O=C1CC[C@H](N2Cc3cc(CCN4CCCN(CC5CN(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)C5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is SRCILECCCSKKRB-OUXGLQLMSA-N. The full InChI is InChI=1S/C50H59N5O4.C46H51N5O4/c1-50(2,3)59-41-16-19-43-38(29-41)13-18-42(36-8-5-4-6-9-36)47(43)37-11-14-40(15-12-37)54-31-35(32-54)30-53-24-7-23-52(26-27-53)25-22-34-10-17-44-39(28-34)33-55(49(44)58)45-20-21-46(56)51-48(45)57;52-38-13-16-40-35(26-38)10-15-39(33-5-2-1-3-6-33)44(40)34-8-11-37(12-9-34)50-28-32(29-50)27-49-21-4-20-48(23-24-49)22-19-31-7-14-41-36(25-31)30-51(46(41)55)42-17-18-43(53)47-45(42)54/h4-6,8-12,14-17,19,28-29,35,42,45,47H,7,13,18,20-27,30-33H2,1-3H3,(H,51,56,57);1-3,5-9,11-14,16,25-26,32,39,42,44,52H,4,10,15,17-24,27-30H2,(H,47,53,54)/t42-,45+,47+;39-,42+,44+/m11/s1.

What are the key properties of (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1532.00 g/mol, XLogP of 12.88, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;(3S)-3-[6-[2-[4-[[1-[4-[(1R,2S)-6-[(2-methylpropan-2-yl)oxy]-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]azetidin-3-yl]methyl]-1,4-diazepan-1-yl]ethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 160913523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).