2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone

C20H23N3O4 — CID 122257880

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(C)nc(OC2CCCN(C(=O)C3COc4ccccc4O3)C2)n1
InChIInChI=1S/C20H23N3O4/c1-13-10-14(2)22-20(21-13)26-15-6-5-9-23(11-15)19(24)18-12-25-16-7-3-4-8-17(16)27-18/h3-4,7-8,10,15,18H,5-6,9,11-12H2,1-2H3
InChIKeyIGXPHEBFQXJGLP-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.30
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone (PubChem CID 122257880) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
PubChem CID122257880
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
SMILESCc1cc(C)nc(OC2CCCN(C(=O)C3COc4ccccc4O3)C2)n1
InChIInChI=1S/C20H23N3O4/c1-13-10-14(2)22-20(21-13)26-15-6-5-9-23(11-15)19(24)18-12-25-16-7-3-4-8-17(16)27-18/h3-4,7-8,10,15,18H,5-6,9,11-12H2,1-2H3
InChIKeyIGXPHEBFQXJGLP-UHFFFAOYSA-N
XLogP2.30
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-(3-pyridazin-3-yloxypiperidin-1-yl)methanone
CID 91627675
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121017914
3-[(3S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperidin-3-yl]oxypyrazine-2-carbonitrile
CID 100650116
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95348926
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032725
[(3R)-3-aminopiperidin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 86318992
1-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-2,2-diphenylethanone
CID 122257837
3,4-dihydro-1H-isochromen-3-yl-[3-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 122260487
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-pyridin-2-ylmethanone
CID 122257904
1-benzofuran-2-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone
CID 122257854

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone (CID 122257880) is 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone is Cc1cc(C)nc(OC2CCCN(C(=O)C3COc4ccccc4O3)C2)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone?
The InChIKey is IGXPHEBFQXJGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-13-10-14(2)22-20(21-13)26-15-6-5-9-23(11-15)19(24)18-12-25-16-7-3-4-8-17(16)27-18/h3-4,7-8,10,15,18H,5-6,9,11-12H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone has a molecular weight of 369.42 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]methanone is sourced from PubChem (CID 122257880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).