1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone

C24H24N6O — CID 152989563

IUPAC1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C24H24N6O/c1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28)
InChIKeyUVZROAOHYDCEDK-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.20
Rot. Bonds5

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

1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 152989563) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID152989563
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C24H24N6O/c1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28)
InChIKeyUVZROAOHYDCEDK-UHFFFAOYSA-N
XLogP3.20
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 152989563) is 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cn[nH]c5)ccc4cn3)ccn2)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is UVZROAOHYDCEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O/c1-29-6-8-30(9-7-29)24-12-18(4-5-25-24)23(31)13-22-11-20-10-17(21-15-27-28-16-21)2-3-19(20)14-26-22/h2-5,10-12,14-16H,6-9,13H2,1H3,(H,27,28).
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 412.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 152989563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).