3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H54FN9O3 — CID 167088976

About 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167088976) has the molecular formula C45H54FN9O3 and a molecular weight of 787.98 g/mol. Its IUPAC name is 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167088976
• Molecular Formula: C45H54FN9O3
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.43
• IUPAC Name: 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC4CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)N1CC(C)(C)F
• InChI: InChI=1S/C45H54FN9O3/c1-28-20-34-33-6-4-5-7-35(33)49-40(34)41(55(28)27-44(2,3)46)36-23-48-38(24-47-36)53-14-12-45(13-15-53)22-30(45)26-51-16-18-52(19-17-51)31-8-9-32-29(21-31)25-54(43(32)58)37-10-11-39(56)50-42(37)57/h4-9,21,23-24,28,30,37,41,49H,10-20,22,25-27H2,1-3H3,(H,50,56,57)/t28-,30?,37?,41-/m1/s1
• InChIKey: AEHGOCXGJKRFOE-CERGOSCISA-N
• XLogP: 5.23
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	5.23
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-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167088976) is 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cnc(N3CCC4(CC3)CC4CN3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)cn2)N1CC(C)(C)F.

What is the InChIKey of 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is AEHGOCXGJKRFOE-CERGOSCISA-N. The full InChI is InChI=1S/C45H54FN9O3/c1-28-20-34-33-6-4-5-7-35(33)49-40(34)41(55(28)27-44(2,3)46)36-23-48-38(24-47-36)53-14-12-45(13-15-53)22-30(45)26-51-16-18-52(19-17-51)31-8-9-32-29(21-31)25-54(43(32)58)37-10-11-39(56)50-42(37)57/h4-9,21,23-24,28,30,37,41,49H,10-20,22,25-27H2,1-3H3,(H,50,56,57)/t28-,30?,37?,41-/m1/s1.

What are the key properties of 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 787.98 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[6-[5-[(1S,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrazin-2-yl]-6-azaspiro[2.5]octan-2-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167088976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).