5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide

C45H44N8O6 — CID 171808894

About 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide

5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide (PubChem CID 171808894) has the molecular formula C45H44N8O6 and a molecular weight of 792.90 g/mol. Its IUPAC name is 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide
• PubChem CID: 171808894
• Molecular Formula: C45H44N8O6
• Molecular Weight: 792.90 g/mol
• Exact Mass: 792.34
• IUPAC Name: 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide
• SMILES: CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(-c5ccc(C(=O)NCC/C=C\c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c2C1
• InChI: InChI=1S/C45H44N8O6/c1-27(54)51-18-19-52-39(26-51)41(50-42(52)29-15-20-59-21-16-29)32-9-5-8-30-22-37(48-24-34(30)32)31-11-12-36(47-23-31)43(56)46-17-3-2-6-28-7-4-10-33-35(28)25-53(45(33)58)38-13-14-40(55)49-44(38)57/h2,4-12,22-24,29,38H,3,13-21,25-26H2,1H3,(H,46,56)(H,49,55,57)/b6-2-
• InChIKey: USINXLNIBDSRIN-KXFIGUGUSA-N
• XLogP: 5.01
• TPSA: 168.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide?

The IUPAC name of 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide (CID 171808894) is 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide is CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(-c5ccc(C(=O)NCC/C=C\c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)c2C1.

What is the InChIKey of 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide?

The InChIKey is USINXLNIBDSRIN-KXFIGUGUSA-N. The full InChI is InChI=1S/C45H44N8O6/c1-27(54)51-18-19-52-39(26-51)41(50-42(52)29-15-20-59-21-16-29)32-9-5-8-30-22-37(48-24-34(30)32)31-11-12-36(47-23-31)43(56)46-17-3-2-6-28-7-4-10-33-35(28)25-53(45(33)58)38-13-14-40(55)49-44(38)57/h2,4-12,22-24,29,38H,3,13-21,25-26H2,1H3,(H,46,56)(H,49,55,57)/b6-2-.

What are the key properties of 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide?

5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide has a molecular weight of 792.90 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[7-acetyl-3-(oxan-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]-N-[(Z)-4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-enyl]pyridine-2-carboxamide is sourced from PubChem (CID 171808894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).