6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C48H47F2N5O6 — CID 171719913

About 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171719913) has the molecular formula C48H47F2N5O6 and a molecular weight of 827.93 g/mol. Its IUPAC name is 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 171719913
• Molecular Formula: C48H47F2N5O6
• Molecular Weight: 827.93 g/mol
• Exact Mass: 827.35
• IUPAC Name: 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(CC2)CCN(c2c(F)cc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc2F)CC3)C4)C(=O)N1
• InChI: InChI=1S/C48H47F2N5O6/c49-38-23-30(43-34(28-4-2-1-3-5-28)8-6-29-20-33(56)7-9-35(29)43)24-39(50)44(38)54-18-14-48(15-19-54)12-16-53(17-13-48)42(58)27-52-25-31-21-36-37(22-32(31)26-52)47(61)55(46(36)60)40-10-11-41(57)51-45(40)59/h1-5,7,9,20-24,34,40,43,56H,6,8,10-19,25-27H2,(H,51,57,59)/t34-,40?,43+/m1/s1
• InChIKey: KAGCTXSGLWAVES-UUXNOZDQSA-N
• XLogP: 6.16
• TPSA: 130.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.93
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171719913) is 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc4c(cc3C2=O)CN(CC(=O)N2CCC3(CC2)CCN(c2c(F)cc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc2F)CC3)C4)C(=O)N1.

What is the InChIKey of 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is KAGCTXSGLWAVES-UUXNOZDQSA-N. The full InChI is InChI=1S/C48H47F2N5O6/c49-38-23-30(43-34(28-4-2-1-3-5-28)8-6-29-20-33(56)7-9-35(29)43)24-39(50)44(38)54-18-14-48(15-19-54)12-16-53(17-13-48)42(58)27-52-25-31-21-36-37(22-32(31)26-52)47(61)55(46(36)60)40-10-11-41(57)51-45(40)59/h1-5,7,9,20-24,34,40,43,56H,6,8,10-19,25-27H2,(H,51,57,59)/t34-,40?,43+/m1/s1.

What are the key properties of 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 827.93 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[9-[2,6-difluoro-4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171719913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).