1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C22H24N4O — CID 158158520

IUPAC1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CN(C5CCC5)C4)cc3c2)cn1
InChIInChI=1S/C22H24N4O/c1-25-12-18(11-24-25)15-5-6-16-10-23-20(8-17(16)7-15)9-22(27)19-13-26(14-19)21-3-2-4-21/h5-8,10-12,19,21H,2-4,9,13-14H2,1H3
InChIKeyZZRYGVHLJHMEIM-UHFFFAOYSA-N
MW360.46 g/mol
LogP3.23
Rot. Bonds5

About 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 158158520) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID158158520
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CN(C5CCC5)C4)cc3c2)cn1
InChIInChI=1S/C22H24N4O/c1-25-12-18(11-24-25)15-5-6-16-10-23-20(8-17(16)7-15)9-22(27)19-13-26(14-19)21-3-2-4-21/h5-8,10-12,19,21H,2-4,9,13-14H2,1H3
InChIKeyZZRYGVHLJHMEIM-UHFFFAOYSA-N
XLogP3.23
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(hydroxymethyl)piperidin-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 159155935
methyl 4-[2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetyl]cyclohexane-1-carboxylate
CID 149324003
1-(1-tert-butylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 158989738
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 160974379
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(pyrazin-2-ylmethyl)piperidin-4-yl]ethanone
CID 147197229
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-[1,1,2,3,3-pentadeuterio-2-(trideuteriomethyl)butyl]piperidin-4-yl]ethanone
CID 158366231
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pent-3-yn-2-one
CID 147954464
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(2S)-2-methylpyrrolidin-1-yl]propan-2-one
CID 157299031
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 159117959
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 147459817
1-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-2-one
CID 161045935
1-cyclohexyl-2-[6-(3-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 149477859

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 158158520) is 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CN(C5CCC5)C4)cc3c2)cn1.
What is the InChIKey of 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is ZZRYGVHLJHMEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O/c1-25-12-18(11-24-25)15-5-6-16-10-23-20(8-17(16)7-15)9-22(27)19-13-26(14-19)21-3-2-4-21/h5-8,10-12,19,21H,2-4,9,13-14H2,1H3.
What are the key properties of 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?
1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 360.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclobutylazetidin-3-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158158520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).