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

C43H38N8O4 — CID 171809672

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

3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171809672) has the molecular formula C43H38N8O4 and a molecular weight of 730.83 g/mol. Its IUPAC name is 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171809672
• Molecular Formula: C43H38N8O4
• Molecular Weight: 730.83 g/mol
• Exact Mass: 730.30
• IUPAC Name: 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1nc(-c2cccc3cc(-c4ccc5nc(CCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)[nH]c5c4)ncc23)c2n1CCN(C(C)=O)C2
• InChI: InChI=1S/C43H38N8O4/c1-3-39-47-41(37-24-49(25(2)52)18-19-50(37)39)29-11-7-10-27-20-34(44-22-31(27)29)28-14-15-33-35(21-28)46-38(45-33)13-5-4-8-26-9-6-12-30-32(26)23-51(43(30)55)36-16-17-40(53)48-42(36)54/h6-7,9-12,14-15,20-22,36H,3,5,13,16-19,23-24H2,1-2H3,(H,45,46)(H,48,53,54)
• InChIKey: YKDRFKVAVLEKCB-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 146.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.83
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171809672) is 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1nc(-c2cccc3cc(-c4ccc5nc(CCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)[nH]c5c4)ncc23)c2n1CCN(C(C)=O)C2.

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

The InChIKey is YKDRFKVAVLEKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N8O4/c1-3-39-47-41(37-24-49(25(2)52)18-19-50(37)39)29-11-7-10-27-20-34(44-22-31(27)29)28-14-15-33-35(21-28)46-38(45-33)13-5-4-8-26-9-6-12-30-32(26)23-51(43(30)55)36-16-17-40(53)48-42(36)54/h6-7,9-12,14-15,20-22,36H,3,5,13,16-19,23-24H2,1-2H3,(H,45,46)(H,48,53,54).

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

3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 730.83 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[6-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-1H-benzimidazol-2-yl]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171809672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).