3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C45H54FN9O3 — CID 155184414

About 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 155184414) has the molecular formula C45H54FN9O3 and a molecular weight of 787.99 g/mol. Its IUPAC name is 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 155184414
• Molecular Formula: C45H54FN9O3
• Molecular Weight: 787.99 g/mol
• Exact Mass: 787.43
• IUPAC Name: 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N2CCC(CCCN3C[C@H]4C[C@@H]3CN4c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1
• InChI: InChI=1S/C45H54FN9O3/c1-45(2,46)27-53-19-15-36-35-7-3-4-8-37(35)49-40(36)41(53)30-22-47-44(48-23-30)51-17-13-28(14-18-51)6-5-16-52-25-33-21-32(52)26-54(33)31-9-10-34-29(20-31)24-55(43(34)58)38-11-12-39(56)50-42(38)57/h3-4,7-10,20,22-23,28,32-33,38,41,49H,5-6,11-19,21,24-27H2,1-2H3,(H,50,56,57)/t32-,33-,38?,41-/m1/s1
• InChIKey: BFEAAUXCAJDRLX-HNUPFXGASA-N
• XLogP: 5.37
• TPSA: 121.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.99
LogP ≤ 5	5.37
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-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 155184414) is 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(C)(F)CN1CCc2c([nH]c3ccccc23)[C@H]1c1cnc(N2CCC(CCCN3C[C@H]4C[C@@H]3CN4c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)nc1.

What is the InChIKey of 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is BFEAAUXCAJDRLX-HNUPFXGASA-N. The full InChI is InChI=1S/C45H54FN9O3/c1-45(2,46)27-53-19-15-36-35-7-3-4-8-37(35)49-40(36)41(53)30-22-47-44(48-23-30)51-17-13-28(14-18-51)6-5-16-52-25-33-21-32(52)26-54(33)31-9-10-34-29(20-31)24-55(43(34)58)38-11-12-39(56)50-42(38)57/h3-4,7-10,20,22-23,28,32-33,38,41,49H,5-6,11-19,21,24-27H2,1-2H3,(H,50,56,57)/t32-,33-,38?,41-/m1/s1.

What are the key properties of 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 787.99 g/mol, XLogP of 5.37, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(1R,4R)-5-[3-[1-[5-[(1R)-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]pyrimidin-2-yl]piperidin-4-yl]propyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155184414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).