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

C27H28N4O2 — CID 158419194

IUPAC1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCCCC5)c4)cc3c2)n1C
InChIInChI=1S/C27H28N4O2/c1-18-29-17-25(31(18)2)19-8-9-21-16-30-23(13-22(21)12-19)15-26(32)20-10-11-28-27(14-20)33-24-6-4-3-5-7-24/h8-14,16-17,24H,3-7,15H2,1-2H3
InChIKeyCEXNRMCUJNTXPU-UHFFFAOYSA-N
MW440.55 g/mol
LogP5.48
Rot. Bonds6

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

1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 158419194) has the molecular formula C27H28N4O2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
PubChem CID158419194
Molecular FormulaC27H28N4O2
Molecular Weight440.55 g/mol
Exact Mass440.22
IUPAC Name1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCCCC5)c4)cc3c2)n1C
InChIInChI=1S/C27H28N4O2/c1-18-29-17-25(31(18)2)19-8-9-21-16-30-23(13-22(21)12-19)15-26(32)20-10-11-28-27(14-20)33-24-6-4-3-5-7-24/h8-14,16-17,24H,3-7,15H2,1-2H3
InChIKeyCEXNRMCUJNTXPU-UHFFFAOYSA-N
XLogP5.48
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.55
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157140304
1-(2-cyclobutyloxy-4-pyridinyl)-2-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]ethanone
CID 160981198
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)oxy-4-pyridinyl]ethanone
CID 149088462
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(4-propan-2-yloxyphenyl)ethanone
CID 148639307
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-(3-piperazin-1-ylphenyl)ethanone
CID 152989375
methyl 2-[4-[2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]acetyl]piperidin-1-yl]acetate
CID 147776305
1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 158045156
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]ethanone
CID 148586552
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644367
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-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 147459817

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The IUPAC name of 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone (CID 158419194) is 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)c4ccnc(OC5CCCCC5)c4)cc3c2)n1C.
What is the InChIKey of 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
The InChIKey is CEXNRMCUJNTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2/c1-18-29-17-25(31(18)2)19-8-9-21-16-30-23(13-22(21)12-19)15-26(32)20-10-11-28-27(14-20)33-24-6-4-3-5-7-24/h8-14,16-17,24H,3-7,15H2,1-2H3.
What are the key properties of 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone?
1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 440.55 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexyloxy-4-pyridinyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 158419194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).