3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H44N6O6 — CID 171809676

About 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171809676) has the molecular formula C46H44N6O6 and a molecular weight of 776.89 g/mol. Its IUPAC name is 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171809676
• Molecular Formula: C46H44N6O6
• Molecular Weight: 776.89 g/mol
• Exact Mass: 776.33
• IUPAC Name: 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(-c5ccc(OCCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5)ncc34)c2C1
• InChI: InChI=1S/C46H44N6O6/c1-29(53)50-20-21-51-41(28-50)43(49-44(51)32-18-23-57-24-19-32)35-10-6-9-33-25-39(47-26-37(33)35)31-12-14-34(15-13-31)58-22-4-2-3-7-30-8-5-11-36-38(30)27-52(46(36)56)40-16-17-42(54)48-45(40)55/h5-6,8-15,25-26,32,40H,2,4,16-24,27-28H2,1H3,(H,48,54,55)
• InChIKey: ILQNRKJTIAUHOL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 135.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.89
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171809676) is 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(-c5ccc(OCCCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)cc5)ncc34)c2C1.

What is the InChIKey of 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ILQNRKJTIAUHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N6O6/c1-29(53)50-20-21-51-41(28-50)43(49-44(51)32-18-23-57-24-19-32)35-10-6-9-33-25-39(47-26-37(33)35)31-12-14-34(15-13-31)58-22-4-2-3-7-30-8-5-11-36-38(30)27-52(46(36)56)40-16-17-42(54)48-45(40)55/h5-6,8-15,25-26,32,40H,2,4,16-24,27-28H2,1H3,(H,48,54,55).

What are the key properties of 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 776.89 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[5-[4-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]phenoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171809676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).