6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

C47H49F4N7O4 — CID 174240350

About 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione

6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 174240350) has the molecular formula C47H49F4N7O4 and a molecular weight of 851.95 g/mol. Its IUPAC name is 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• PubChem CID: 174240350
• Molecular Formula: C47H49F4N7O4
• Molecular Weight: 851.95 g/mol
• Exact Mass: 851.38
• IUPAC Name: 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(CN4CC5(CC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)C5)C4)CC3)cc2F)N1CC(F)F
• InChI: InChI=1S/C47H49F4N7O4/c1-25-12-32-31-4-2-3-5-37(31)52-42(32)43(57(25)22-39(50)51)41-35(48)15-29(16-36(41)49)55-10-8-26(9-11-55)19-54-23-47(24-54)17-30(18-47)56-20-27-13-33-34(14-28(27)21-56)46(62)58(45(33)61)38-6-7-40(59)53-44(38)60/h2-5,13-16,25-26,30,38-39,43,52H,6-12,17-24H2,1H3,(H,53,59,60)/t25-,38?,43-/m1/s1
• InChIKey: CKMSICURUITRAQ-BVMYMOIISA-N
• XLogP: 6.14
• TPSA: 112.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.95
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'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-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The IUPAC name of 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione (CID 174240350) is 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione.

What is the SMILES notation for 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The canonical SMILES for 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CCC(CN4CC5(CC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(=O)NC6=O)C8=O)C5)C4)CC3)cc2F)N1CC(F)F.

What is the InChIKey of 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

The InChIKey is CKMSICURUITRAQ-BVMYMOIISA-N. The full InChI is InChI=1S/C47H49F4N7O4/c1-25-12-32-31-4-2-3-5-37(31)52-42(32)43(57(25)22-39(50)51)41-35(48)15-29(16-36(41)49)55-10-8-26(9-11-55)19-54-23-47(24-54)17-30(18-47)56-20-27-13-33-34(14-28(27)21-56)46(62)58(45(33)61)38-6-7-40(59)53-44(38)60/h2-5,13-16,25-26,30,38-39,43,52H,6-12,17-24H2,1H3,(H,53,59,60)/t25-,38?,43-/m1/s1.

What are the key properties of 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione?

6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 851.95 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[1-[4-[(1R,3R)-2-(2,2-difluoroethyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-3,5-difluorophenyl]piperidin-4-yl]methyl]-2-azaspiro[3.3]heptan-6-yl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 174240350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).