2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone

C24H29FN4O — CID 148784904

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(C(C)C)CC4)cc3c2)n1C
InChIInChI=1S/C24H29FN4O/c1-16(2)29-9-7-24(25,8-10-29)23(30)13-21-12-20-11-18(5-6-19(20)14-27-21)22-15-26-17(3)28(22)4/h5-6,11-12,14-16H,7-10,13H2,1-4H3
InChIKeyOLAPBNHFBRJANB-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.27
Rot. Bonds5

About 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone (PubChem CID 148784904) has the molecular formula C24H29FN4O and a molecular weight of 408.52 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
PubChem CID148784904
Molecular FormulaC24H29FN4O
Molecular Weight408.52 g/mol
Exact Mass408.23
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(C(C)C)CC4)cc3c2)n1C
InChIInChI=1S/C24H29FN4O/c1-16(2)29-9-7-24(25,8-10-29)23(30)13-21-12-20-11-18(5-6-19(20)14-27-21)22-15-26-17(3)28(22)4/h5-6,11-12,14-16H,7-10,13H2,1-4H3
InChIKeyOLAPBNHFBRJANB-UHFFFAOYSA-N
XLogP4.27
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[4-fluoro-1-(oxetan-2-ylmethyl)piperidin-4-yl]ethanone
CID 147669281
1-[4-fluoro-1-(2-methylpropyl)piperidin-4-yl]-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157134391
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 161237811
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
CID 148639307
1-(1-ethyl-4-fluoropiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 148650012
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-[(1-methylcyclopropyl)methyl]azetidin-3-yl]ethanone
CID 152873123
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-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189
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
6-(2,3-dimethylimidazol-4-yl)-N-[1-[4-fluoro-1-(4-methylpentyl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954745
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone (CID 148784904) is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)C4(F)CCN(C(C)C)CC4)cc3c2)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone?
The InChIKey is OLAPBNHFBRJANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O/c1-16(2)29-9-7-24(25,8-10-29)23(30)13-21-12-20-11-18(5-6-19(20)14-27-21)22-15-26-17(3)28(22)4/h5-6,11-12,14-16H,7-10,13H2,1-4H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone has a molecular weight of 408.52 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-propan-2-ylpiperidin-4-yl)ethanone is sourced from PubChem (CID 148784904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).