3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

C24H26N4O6 — CID 10004734

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESCN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIInChI=1S/C24H26N4O6/c1-28-8-7-25-24-19(28)4-3-17(26-24)6-9-31-22-13-18(34-27-22)10-16(12-23(29)30)15-2-5-20-21(11-15)33-14-32-20/h2-5,11,13,16H,6-10,12,14H2,1H3,(H,25,26)(H,29,30)
InChIKeyZQAQMOMRTYIDJU-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.08
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (PubChem CID 10004734) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
PubChem CID10004734
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESCN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21
InChIInChI=1S/C24H26N4O6/c1-28-8-7-25-24-19(28)4-3-17(26-24)6-9-31-22-13-18(34-27-22)10-16(12-23(29)30)15-2-5-20-21(11-15)33-14-32-20/h2-5,11,13,16H,6-10,12,14H2,1H3,(H,25,26)(H,29,30)
InChIKeyZQAQMOMRTYIDJU-UHFFFAOYSA-N
XLogP3.08
TPSA119.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy)isoxazol-5-yl)butanoic acid
CID 10411516
3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(2-(6-(methylamino)pyridin-2-yl)ethoxy)isoxazol-5-yl)butanoic acid
CID 9979833
3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(1-methyl-1,2,3,4-tetrahydropyrido[3,2-b]pyrazin-6-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10096029
3-(3-Fluorophenyl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 21927921
(E)-3-(1,3-benzodioxol-5-yl)-5-imino-7-[methyl(2,2,2-trifluoroethyl)amino]-7-[2-(1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy]hept-6-enoic acid
CID 88283673
2-[1-(1,3-benzodioxol-5-yl)-2-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 90785147
2-[1-(1,3-Benzodioxol-5-yl)-2-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 90940316
2-[1-(1,3-Benzodioxol-5-yl)-2-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]ethyl]-4,4,4-trifluoro-3-oxobutanoic acid
CID 91041421
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10008125
3-(1,3-Benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10393476
3-(1,3-Benzodioxol-5-yl)-4-[3-[2-(1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepin-8-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid;2,2,2-trifluoroacetic acid
CID 10483362
3-(1,3-Benzodioxol-5-yl)-4-[3-[2-(2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepin-7-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
CID 10004774

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (CID 10004734) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is CN1CCNc2nc(CCOc3cc(CC(CC(=O)O)c4ccc5c(c4)OCO5)on3)ccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The InChIKey is ZQAQMOMRTYIDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-28-8-7-25-24-19(28)4-3-17(26-24)6-9-31-22-13-18(34-27-22)10-16(12-23(29)30)15-2-5-20-21(11-15)33-14-32-20/h2-5,11,13,16H,6-10,12,14H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 466.49 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 10004734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).