1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone

C28H29N3O2 — CID 157140304

IUPAC1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)n1C
InChIInChI=1S/C28H29N3O2/c1-19-29-18-27(31(19)2)21-8-9-22-17-30-24(15-23(22)14-21)16-28(32)20-10-12-26(13-11-20)33-25-6-4-3-5-7-25/h8-15,17-18,25H,3-7,16H2,1-2H3
InChIKeyRHJNGNWJOALVKX-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.08
Rot. Bonds6

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

1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 157140304) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID157140304
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)n1C
InChIInChI=1S/C28H29N3O2/c1-19-29-18-27(31(19)2)21-8-9-22-17-30-24(15-23(22)14-21)16-28(32)20-10-12-26(13-11-20)33-25-6-4-3-5-7-25/h8-15,17-18,25H,3-7,16H2,1-2H3
InChIKeyRHJNGNWJOALVKX-UHFFFAOYSA-N
XLogP6.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 158419194
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
CID 148639307
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644367
1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 158045156
2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(4-piperidin-4-yloxyphenyl)ethanone
CID 147095405
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
1-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)piperidin-1-yl]propan-2-one
CID 158647808
N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
CID 158199774
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
1-(2-cyclobutyloxy-4-pyridinyl)-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 160981198

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 157140304) is 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)n1C.
What is the InChIKey of 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is RHJNGNWJOALVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19-29-18-27(31(19)2)21-8-9-22-17-30-24(15-23(22)14-21)16-28(32)20-10-12-26(13-11-20)33-25-6-4-3-5-7-25/h8-15,17-18,25H,3-7,16H2,1-2H3.
What are the key properties of 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 439.56 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 157140304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).