2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone

C19H21N5O2 — CID 149112058

IUPAC2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3nn2)C1([2H])[2H]
InChIInChI=1S/C19H21N5O2/c1-13-20-12-18(23(13)2)14-3-4-17-15(9-14)10-16(21-22-17)11-19(25)24-5-7-26-8-6-24/h3-4,9-10,12H,5-8,11H2,1-2H3/i5D2,6D2,7D2,8D2
InChIKeyQXLJVGFFZQXGNC-YEBVBAJPSA-N
MW359.46 g/mol
LogP1.74
Rot. Bonds3

About 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone

2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone (PubChem CID 149112058) has the molecular formula C19H21N5O2 and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone.

Molecular Properties

Compound Name2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone
PubChem CID149112058
Molecular FormulaC19H21N5O2
Molecular Weight359.46 g/mol
Exact Mass359.22
IUPAC Name2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone
SMILES[2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3nn2)C1([2H])[2H]
InChIInChI=1S/C19H21N5O2/c1-13-20-12-18(23(13)2)14-3-4-17-15(9-14)10-16(21-22-17)11-19(25)24-5-7-26-8-6-24/h3-4,9-10,12H,5-8,11H2,1-2H3/i5D2,6D2,7D2,8D2
InChIKeyQXLJVGFFZQXGNC-YEBVBAJPSA-N
XLogP1.74
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-(1-methyltriazol-4-yl)cinnolin-3-yl]-1-morpholin-4-ylethanone
CID 160671505
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 147459817
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-(2,2,5,5-tetradeuteriopyrrolidin-1-yl)propan-2-one
CID 158712365
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-propan-2-ylpyrazol-4-yl)ethanone
CID 161237811
1-[3-(2,3-dimethylimidazol-4-yl)-1,7-naphthyridin-6-yl]-3-piperidin-1-ylbutan-2-one
CID 158944256
1-[6-(1-methylpyrazol-4-yl)cinnolin-3-yl]-3-morpholin-4-ylpropan-2-one
CID 148508594
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(3-piperazin-1-ylphenyl)ethanone
CID 152989375
1-[(1R,5S)-3-(3-fluoropropyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-[6-(2-methyl-1,3-oxazol-5-yl)cinnolin-3-yl]ethanone
CID 159695966
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-(4-fluoro-1-propan-2-ylpiperidin-4-yl)ethanone
CID 148784904
2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-[1-[(1-methylcyclopropyl)methyl]azetidin-3-yl]ethanone
CID 152873123

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone?
The IUPAC name of 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone (CID 149112058) is 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone.
What is the SMILES notation for 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone?
The canonical SMILES for 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone is [2H]C1([2H])OC([2H])([2H])C([2H])([2H])N(C(=O)Cc2cc3cc(-c4cnc(C)n4C)ccc3nn2)C1([2H])[2H].
What is the InChIKey of 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone?
The InChIKey is QXLJVGFFZQXGNC-YEBVBAJPSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-13-20-12-18(23(13)2)14-3-4-17-15(9-14)10-16(21-22-17)11-19(25)24-5-7-26-8-6-24/h3-4,9-10,12H,5-8,11H2,1-2H3/i5D2,6D2,7D2,8D2.
What are the key properties of 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone?
2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone has a molecular weight of 359.46 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,3-dimethylimidazol-4-yl)cinnolin-3-yl]-1-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)ethanone is sourced from PubChem (CID 149112058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).