3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione

C44H50F2N8O5 — CID 170727764

About 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione

3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione (PubChem CID 170727764) has the molecular formula C44H50F2N8O5 and a molecular weight of 808.93 g/mol. Its IUPAC name is 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
• PubChem CID: 170727764
• Molecular Formula: C44H50F2N8O5
• Molecular Weight: 808.93 g/mol
• Exact Mass: 808.39
• IUPAC Name: 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCC5(CC4)COc4cc6c(cc45)CN(C4CCC(=O)NC4=O)C6=O)CC3)nc2)N1CC(F)(F)CO
• InChI: InChI=1S/C44H50F2N8O5/c1-26-16-32-30-4-2-3-5-34(30)49-38(32)39(54(26)23-44(45,46)24-55)29-19-47-42(48-20-29)52-12-8-27(9-13-52)21-51-14-10-43(11-15-51)25-59-36-18-31-28(17-33(36)43)22-53(41(31)58)35-6-7-37(56)50-40(35)57/h2-5,17-20,26-27,35,39,49,55H,6-16,21-25H2,1H3,(H,50,56,57)/t26-,35?,39-/m1/s1
• InChIKey: RNFIEXJKUWCZCC-CHVIFGTFSA-N
• XLogP: 4.33
• TPSA: 147.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.93
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione (CID 170727764) is 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CCC5(CC4)COc4cc6c(cc45)CN(C4CCC(=O)NC4=O)C6=O)CC3)nc2)N1CC(F)(F)CO.

What is the InChIKey of 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

The InChIKey is RNFIEXJKUWCZCC-CHVIFGTFSA-N. The full InChI is InChI=1S/C44H50F2N8O5/c1-26-16-32-30-4-2-3-5-34(30)49-38(32)39(54(26)23-44(45,46)24-55)29-19-47-42(48-20-29)52-12-8-27(9-13-52)21-51-14-10-43(11-15-51)25-59-36-18-31-28(17-33(36)43)22-53(41(31)58)35-6-7-37(56)50-40(35)57/h2-5,17-20,26-27,35,39,49,55H,6-16,21-25H2,1H3,(H,50,56,57)/t26-,35?,39-/m1/s1.

What are the key properties of 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione?

3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione has a molecular weight of 808.93 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1'-[[1-[5-[(1R,3R)-2-(2,2-difluoro-3-hydroxypropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-7-oxospiro[2,5-dihydrofuro[2,3-f]isoindole-3,4'-piperidine]-6-yl]piperidine-2,6-dione is sourced from PubChem (CID 170727764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).