2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone

C25H26N6O — CID 147197229

About 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 147197229) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
• PubChem CID: 147197229
• Molecular Formula: C25H26N6O
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.22
• IUPAC Name: 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
• SMILES: Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(Cc5cnccn5)CC4)cc3c2)cn1
• InChI: InChI=1S/C25H26N6O/c1-30-16-22(14-29-30)19-2-3-20-13-28-23(11-21(20)10-19)12-25(32)18-4-8-31(9-5-18)17-24-15-26-6-7-27-24/h2-3,6-7,10-11,13-16,18H,4-5,8-9,12,17H2,1H3
• InChIKey: CCPQPVCAHDKZPD-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 76.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone?

The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone (CID 147197229) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone.

What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone?

The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(Cc5cnccn5)CC4)cc3c2)cn1.

What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone?

The InChIKey is CCPQPVCAHDKZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-30-16-22(14-29-30)19-2-3-20-13-28-23(11-21(20)10-19)12-25(32)18-4-8-31(9-5-18)17-24-15-26-6-7-27-24/h2-3,6-7,10-11,13-16,18H,4-5,8-9,12,17H2,1H3.

What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone?

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 147197229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).