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

C23H26N4O2 — CID 146915396

IUPAC2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)cn1
InChIInChI=1S/C23H26N4O2/c1-26-13-20(12-25-26)17-2-3-18-11-24-21(9-19(18)8-17)10-23(28)16-4-6-27(7-5-16)22-14-29-15-22/h2-3,8-9,11-13,16,22H,4-7,10,14-15H2,1H3
InChIKeyACDBKDNIJNCQFI-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.86
Rot. Bonds5

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

2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone (PubChem CID 146915396) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
PubChem CID146915396
Molecular FormulaC23H26N4O2
Molecular Weight390.49 g/mol
Exact Mass390.21
IUPAC Name2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone
SMILESCn1cc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)cn1
InChIInChI=1S/C23H26N4O2/c1-26-13-20(12-25-26)17-2-3-18-11-24-21(9-19(18)8-17)10-23(28)16-4-6-27(7-5-16)22-14-29-15-22/h2-3,8-9,11-13,16,22H,4-7,10,14-15H2,1H3
InChIKeyACDBKDNIJNCQFI-UHFFFAOYSA-N
XLogP2.86
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone (CID 146915396) is 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone is Cn1cc(-c2ccc3cnc(CC(=O)C4CCN(C5COC5)CC4)cc3c2)cn1.
What is the InChIKey of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
The InChIKey is ACDBKDNIJNCQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-26-13-20(12-25-26)17-2-3-18-11-24-21(9-19(18)8-17)10-23(28)16-4-6-27(7-5-16)22-14-29-15-22/h2-3,8-9,11-13,16,22H,4-7,10,14-15H2,1H3.
What are the key properties of 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone?
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone has a molecular weight of 390.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)piperidin-4-yl]ethanone is sourced from PubChem (CID 146915396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).