3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C44H52FN9O3 — CID 155166644

About 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155166644) has the molecular formula C44H52FN9O3 and a molecular weight of 773.96 g/mol. Its IUPAC name is 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155166644
• Molecular Formula: C44H52FN9O3
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.42
• IUPAC Name: 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CC5(C4)CN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)C5)CC3)nc2)N1CC(C)(C)F
• InChI: InChI=1S/C44H52FN9O3/c1-27-16-34-33-6-4-5-7-35(33)48-38(34)39(54(27)22-43(2,3)45)30-18-46-42(47-19-30)51-14-12-28(13-15-51)20-50-23-44(24-50)25-52(26-44)31-8-9-32-29(17-31)21-53(41(32)57)36-10-11-37(55)49-40(36)56/h4-9,17-19,27-28,36,39,48H,10-16,20-26H2,1-3H3,(H,49,55,56)/t27-,36?,39-/m1/s1
• InChIKey: YUKJXBFGFRYXNF-STDKDGGTSA-N
• XLogP: 4.84
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155166644) is 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC(CN4CC5(C4)CN(c4ccc6c(c4)CN(C4CCC(=O)NC4=O)C6=O)C5)CC3)nc2)N1CC(C)(C)F.

What is the InChIKey of 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YUKJXBFGFRYXNF-STDKDGGTSA-N. The full InChI is InChI=1S/C44H52FN9O3/c1-27-16-34-33-6-4-5-7-35(33)48-38(34)39(54(27)22-43(2,3)45)30-18-46-42(47-19-30)51-14-12-28(13-15-51)20-50-23-44(24-50)25-52(26-44)31-8-9-32-29(17-31)21-53(41(32)57)36-10-11-37(55)49-40(36)56/h4-9,17-19,27-28,36,39,48H,10-16,20-26H2,1-3H3,(H,49,55,56)/t27-,36?,39-/m1/s1.

What are the key properties of 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 773.96 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[[1-[5-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155166644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).