6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C45H48F4N6O7 — CID 171719909

About 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 171719909) has the molecular formula C45H48F4N6O7 and a molecular weight of 860.91 g/mol. Its IUPAC name is 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 171719909
• Molecular Formula: C45H48F4N6O7
• Molecular Weight: 860.91 g/mol
• Exact Mass: 860.35
• IUPAC Name: 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: COc1c2c(cc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5ccc(O)cc5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2
• InChI: InChI=1S/C45H48F4N6O7/c1-24-15-25-16-28(56)3-4-29(25)40(54(24)22-35(48)49)39-32(46)18-27(19-33(39)47)52-11-7-45(8-12-52)9-13-53(14-10-45)37(58)23-51-20-26-17-30-38(41(62-2)31(26)21-51)44(61)55(43(30)60)34-5-6-36(57)50-42(34)59/h3-4,16-19,24,34-35,40,56H,5-15,20-23H2,1-2H3,(H,50,57,59)/t24-,34?,40+/m1/s1
• InChIKey: VYJZSSIKGWWURD-SDDQNVRESA-N
• XLogP: 4.91
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	860.91
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 171719909) is 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is COc1c2c(cc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)CN(CC(=O)N1CCC3(CC1)CCN(c1cc(F)c([C@@H]4c5ccc(O)cc5C[C@@H](C)N4CC(F)F)c(F)c1)CC3)C2.

What is the InChIKey of 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is VYJZSSIKGWWURD-SDDQNVRESA-N. The full InChI is InChI=1S/C45H48F4N6O7/c1-24-15-25-16-28(56)3-4-29(25)40(54(24)22-35(48)49)39-32(46)18-27(19-33(39)47)52-11-7-45(8-12-52)9-13-53(14-10-45)37(58)23-51-20-26-17-30-38(41(62-2)31(26)21-51)44(61)55(43(30)60)34-5-6-36(57)50-42(34)59/h3-4,16-19,24,34-35,40,56H,5-15,20-23H2,1-2H3,(H,50,57,59)/t24-,34?,40+/m1/s1.

What are the key properties of 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 860.91 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[9-[4-[(1S,3R)-2-(2,2-difluoroethyl)-6-hydroxy-3-methyl-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-3,9-diazaspiro[5.5]undecan-3-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-8-methoxy-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 171719909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).