2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone

C25H29FN4O2 — CID 147669281

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC5CCO5)CC4)cc3c2)n1C
InChIInChI=1S/C25H29FN4O2/c1-17-27-15-23(29(17)2)18-3-4-19-14-28-21(12-20(19)11-18)13-24(31)25(26)6-8-30(9-7-25)16-22-5-10-32-22/h3-4,11-12,14-15,22H,5-10,13,16H2,1-2H3
InChIKeyGMXJTDAUBFTBSB-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.65
Rot. Bonds6

About 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 147669281) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
PubChem CID147669281
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC5CCO5)CC4)cc3c2)n1C
InChIInChI=1S/C25H29FN4O2/c1-17-27-15-23(29(17)2)18-3-4-19-14-28-21(12-20(19)11-18)13-24(31)25(26)6-8-30(9-7-25)16-22-5-10-32-22/h3-4,11-12,14-15,22H,5-10,13,16H2,1-2H3
InChIKeyGMXJTDAUBFTBSB-UHFFFAOYSA-N
XLogP3.65
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one
CID 158647808
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-[(1-methylcyclopropyl)methyl]azetidin-3-yl]ethanone
CID 152873123
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 160974379
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
CID 148586552
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 147459817
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189
1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157140304
1-[4-fluoro-1-(2-fluoroethyl)piperidin-4-yl]-2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
CID 152803539
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158419194

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone (CID 147669281) is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(CC5CCO5)CC4)cc3c2)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is GMXJTDAUBFTBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-17-27-15-23(29(17)2)18-3-4-19-14-28-21(12-20(19)11-18)13-24(31)25(26)6-8-30(9-7-25)16-22-5-10-32-22/h3-4,11-12,14-15,22H,5-10,13,16H2,1-2H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 436.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 147669281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).