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

C26H27N5O — CID 152989375

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4cccc(N5CCNCC5)c4)cc3c2)n1C
InChIInChI=1S/C26H27N5O/c1-18-28-17-25(30(18)2)19-6-7-21-16-29-23(13-22(21)12-19)15-26(32)20-4-3-5-24(14-20)31-10-8-27-9-11-31/h3-7,12-14,16-17,27H,8-11,15H2,1-2H3
InChIKeyUVYUVSXTSNHMSU-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.78
Rot. Bonds5

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

2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone (PubChem CID 152989375) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone
PubChem CID152989375
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone
SMILESCc1ncc(-c2ccc3cnc(CC(=O)c4cccc(N5CCNCC5)c4)cc3c2)n1C
InChIInChI=1S/C26H27N5O/c1-18-28-17-25(30(18)2)19-6-7-21-16-29-23(13-22(21)12-19)15-26(32)20-4-3-5-24(14-20)31-10-8-27-9-11-31/h3-7,12-14,16-17,27H,8-11,15H2,1-2H3
InChIKeyUVYUVSXTSNHMSU-UHFFFAOYSA-N
XLogP3.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157140304
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-[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
2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethanone
CID 147155826
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-methylcyclopropyl)methyl]azetidin-3-yl]ethanone
CID 152873123
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]ethanone
CID 161079189
2-[2-(2,3-dimethylimidazol-4-yl)-1,6-naphthyridin-7-yl]-1-(2-pyrrolidin-1-yl-4-pyridinyl)ethanone
CID 153018461

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone (CID 152989375) is 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone is Cc1ncc(-c2ccc3cnc(CC(=O)c4cccc(N5CCNCC5)c4)cc3c2)n1C.
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone?
The InChIKey is UVYUVSXTSNHMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c1-18-28-17-25(30(18)2)19-6-7-21-16-29-23(13-22(21)12-19)15-26(32)20-4-3-5-24(14-20)31-10-8-27-9-11-31/h3-7,12-14,16-17,27H,8-11,15H2,1-2H3.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone has a molecular weight of 425.54 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 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-(3-piperazin-1-ylphenyl)ethanone is sourced from PubChem (CID 152989375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).