1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone

C23H23N7O — CID 152940148

About 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone (PubChem CID 152940148) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 152940148
• Molecular Formula: C23H23N7O
• Molecular Weight: 413.49 g/mol
• Exact Mass: 413.20
• IUPAC Name: 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone
• SMILES: CN1CCN(c2cc(C(=O)Cc3cc4cc(-n5cncn5)ccc4cn3)ccn2)CC1
• InChI: InChI=1S/C23H23N7O/c1-28-6-8-29(9-7-28)23-12-17(4-5-25-23)22(31)13-20-10-19-11-21(30-16-24-15-27-30)3-2-18(19)14-26-20/h2-5,10-12,14-16H,6-9,13H2,1H3
• InChIKey: UMQLWTCHJLIUJX-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 80.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.49
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone (CID 152940148) is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-n5cncn5)ccc4cn3)ccn2)CC1.

What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone?

The InChIKey is UMQLWTCHJLIUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-28-6-8-29(9-7-28)23-12-17(4-5-25-23)22(31)13-20-10-19-11-21(30-16-24-15-27-30)3-2-18(19)14-26-20/h2-5,10-12,14-16H,6-9,13H2,1H3.

What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone?

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone has a molecular weight of 413.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 152940148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).