1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

C24H29FN4O — CID 157134391

IUPAC1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)CC1
InChIInChI=1S/C24H29FN4O/c1-17(2)15-29-8-6-24(25,7-9-29)23(30)12-21-11-20-10-18(4-5-19(20)13-27-21)22-14-26-16-28(22)3/h4-5,10-11,13-14,16-17H,6-9,12,15H2,1-3H3
InChIKeyAJLJTFGAPIVTBL-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.21
Rot. Bonds6

About 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone

1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 157134391) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID157134391
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)CC1
InChIInChI=1S/C24H29FN4O/c1-17(2)15-29-8-6-24(25,7-9-29)23(30)12-21-11-20-10-18(4-5-19(20)13-27-21)22-14-26-16-28(22)3/h4-5,10-11,13-14,16-17H,6-9,12,15H2,1-3H3
InChIKeyAJLJTFGAPIVTBL-UHFFFAOYSA-N
XLogP4.21
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 157134391) is 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is CC(C)CN1CCC(F)(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)CC1.
What is the InChIKey of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is AJLJTFGAPIVTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-17(2)15-29-8-6-24(25,7-9-29)23(30)12-21-11-20-10-18(4-5-19(20)13-27-21)22-14-26-16-28(22)3/h4-5,10-11,13-14,16-17H,6-9,12,15H2,1-3H3.
What are the key properties of 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 408.52 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 157134391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).