3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H40N8O5 — CID 171809919

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

3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171809919) has the molecular formula C43H40N8O5 and a molecular weight of 748.84 g/mol. Its IUPAC name is 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171809919
• Molecular Formula: C43H40N8O5
• Molecular Weight: 748.84 g/mol
• Exact Mass: 748.31
• IUPAC Name: 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1nc(-c2cccc3cc(-c4ccc(C5(NCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)COC5)nc4)ncc23)c2n1CCN(C(C)=O)C2
• InChI: InChI=1S/C43H40N8O5/c1-3-38-47-40(36-23-49(26(2)52)17-18-50(36)38)30-10-5-8-28-19-34(44-21-32(28)30)29-12-14-37(45-20-29)43(24-56-25-43)46-16-6-9-27-7-4-11-31-33(27)22-51(42(31)55)35-13-15-39(53)48-41(35)54/h4-5,7-8,10-12,14,19-21,35,46H,3,13,15-18,22-25H2,1-2H3,(H,48,53,54)
• InChIKey: KCUGQRDYUPRUCH-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 151.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	748.84
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171809919) is 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1nc(-c2cccc3cc(-c4ccc(C5(NCC#Cc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)COC5)nc4)ncc23)c2n1CCN(C(C)=O)C2.

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

The InChIKey is KCUGQRDYUPRUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40N8O5/c1-3-38-47-40(36-23-49(26(2)52)17-18-50(36)38)30-10-5-8-28-19-34(44-21-32(28)30)29-12-14-37(45-20-29)43(24-56-25-43)46-16-6-9-27-7-4-11-31-33(27)22-51(42(31)55)35-13-15-39(53)48-41(35)54/h4-5,7-8,10-12,14,19-21,35,46H,3,13,15-18,22-25H2,1-2H3,(H,48,53,54).

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

3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 748.84 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[3-[[3-[5-[8-(7-acetyl-3-ethyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl)isoquinolin-3-yl]-2-pyridinyl]oxetan-3-yl]amino]prop-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171809919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).