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

C25H26N6O — CID 149080045

IUPAC2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C25H26N6O/c1-29-7-9-31(10-8-29)25-13-19(5-6-27-25)24(32)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-26-17-30(23)2/h3-6,11-13,15-17H,7-10,14H2,1-2H3
InChIKeyQQDHBLSRUIHSLT-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.21
Rot. Bonds5

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

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 149080045) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID149080045
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1
InChIInChI=1S/C25H26N6O/c1-29-7-9-31(10-8-29)25-13-19(5-6-27-25)24(32)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-26-17-30(23)2/h3-6,11-13,15-17H,7-10,14H2,1-2H3
InChIKeyQQDHBLSRUIHSLT-UHFFFAOYSA-N
XLogP3.21
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone with MolForge

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Related Compounds

2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147352426
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(2,2,3,3,4,5,5,6,6-nonadeuterio-4-methylpiperidin-1-yl)-4-pyridinyl]ethanone
CID 159225443
2-[3-(3-methylimidazol-4-yl)-1,7-naphthyridin-6-yl]-1-[2-(4-propan-2-ylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 148866426
1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone
CID 160680049
2-[6-(1-ethylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 157291499
2-[6-(5-amino-1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 147259200
1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1,2,4-triazol-1-yl)isoquinolin-3-yl]ethanone
CID 152940148
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
2-[6-[5-(dimethylamino)-3-pyridinyl]-2,7-naphthyridin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 159696630
2-[6-[6-(dimethylamino)pyrazin-2-yl]-2,7-naphthyridin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
CID 158985268
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
1-[2-(4-methyl-1,4-diazepan-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]ethanone
CID 160774844

Frequently Asked Questions

What is the IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 149080045) is 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5cncn5C)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is QQDHBLSRUIHSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-29-7-9-31(10-8-29)25-13-19(5-6-27-25)24(32)14-22-12-21-11-18(3-4-20(21)15-28-22)23-16-26-17-30(23)2/h3-6,11-13,15-17H,7-10,14H2,1-2H3.
What are the key properties of 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 149080045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).