1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C25H26N4O2 — CID 160595075

About 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 160595075) has the molecular formula C25H26N4O2 and a molecular weight of 417.53 g/mol. Its IUPAC name is 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
• PubChem CID: 160595075
• Molecular Formula: C25H26N4O2
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.22
• IUPAC Name: 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
• SMILES: [2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)c4coc(C5CCN(C)CC5)c4)cc3c2)cn1
• InChI: InChI=1S/C25H26N4O2/c1-28-7-5-17(6-8-28)25-11-21(16-31-25)24(30)12-23-10-20-9-18(3-4-19(20)13-26-23)22-14-27-29(2)15-22/h3-4,9-11,13-17H,5-8,12H2,1-2H3/i2D3
• InChIKey: RDNDWOZZRQCRSL-BMSJAHLVSA-N
• XLogP: 4.46
• TPSA: 64.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 160595075) is 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is [2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)c4coc(C5CCN(C)CC5)c4)cc3c2)cn1.

What is the InChIKey of 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

The InChIKey is RDNDWOZZRQCRSL-BMSJAHLVSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-28-7-5-17(6-8-28)25-11-21(16-31-25)24(30)12-23-10-20-9-18(3-4-19(20)13-26-23)22-14-27-29(2)15-22/h3-4,9-11,13-17H,5-8,12H2,1-2H3/i2D3.

What are the key properties of 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?

1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 417.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(1-methylpiperidin-4-yl)furan-3-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 160595075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).