2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C45H40N6O6 — CID 171719805

About 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171719805) has the molecular formula C45H40N6O6 and a molecular weight of 760.85 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 171719805
• Molecular Formula: C45H40N6O6
• Molecular Weight: 760.85 g/mol
• Exact Mass: 760.30
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(Cc2cnc(N3CC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C3)cn2)C4)C(=O)N1
• InChI: InChI=1S/C45H40N6O6/c52-32-9-13-36-28(16-32)8-12-35(26-4-2-1-3-5-26)42(36)27-6-10-33(11-7-27)57-34-24-50(25-34)40-20-46-31(19-47-40)23-49-21-29-17-37-38(18-30(29)22-49)45(56)51(44(37)55)39-14-15-41(53)48-43(39)54/h1-7,9-11,13,16-20,34-35,39,42,52H,8,12,14-15,21-25H2,(H,48,53,54)/t35-,39?,42+/m1/s1
• InChIKey: BNJLXSQZBKDDLN-HJNPNHQXSA-N
• XLogP: 5.23
• TPSA: 145.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.85
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171719805) is 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(Cc2cnc(N3CC(Oc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C3)cn2)C4)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is BNJLXSQZBKDDLN-HJNPNHQXSA-N. The full InChI is InChI=1S/C45H40N6O6/c52-32-9-13-36-28(16-32)8-12-35(26-4-2-1-3-5-26)42(36)27-6-10-33(11-7-27)57-34-24-50(25-34)40-20-46-31(19-47-40)23-49-21-29-17-37-38(18-30(29)22-49)45(56)51(44(37)55)39-14-15-41(53)48-43(39)54/h1-7,9-11,13,16-20,34-35,39,42,52H,8,12,14-15,21-25H2,(H,48,53,54)/t35-,39?,42+/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 760.85 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-6-[[5-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]azetidin-1-yl]pyrazin-2-yl]methyl]-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171719805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).