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

C24H27N5O5 — CID 10096029

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCN1CCNc2nc(CCCc3noc(CC(CC(=O)O)c4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C24H27N5O5/c1-29-10-9-25-24-18(29)7-6-17(26-24)3-2-4-21-27-22(34-28-21)12-16(13-23(30)31)15-5-8-19-20(11-15)33-14-32-19/h5-8,11,16H,2-4,9-10,12-14H2,1H3,(H,25,26)(H,30,31)
InChIKeyYRIJMZJTWNXHBY-UHFFFAOYSA-N
MW465.51 g/mol
LogP3.03
Rot. Bonds9

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

3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 10096029) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID10096029
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCN1CCNc2nc(CCCc3noc(CC(CC(=O)O)c4ccc5c(c4)OCO5)n3)ccc21
InChIInChI=1S/C24H27N5O5/c1-29-10-9-25-24-18(29)7-6-17(26-24)3-2-4-21-27-22(34-28-21)12-16(13-23(30)31)15-5-8-19-20(11-15)33-14-32-19/h5-8,11,16H,2-4,9-10,12-14H2,1H3,(H,25,26)(H,30,31)
InChIKeyYRIJMZJTWNXHBY-UHFFFAOYSA-N
XLogP3.03
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid with MolForge

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Related Compounds

3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(2-(1-methyl-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-6-yl)ethoxy)isoxazol-5-yl)butanoic acid
CID 10004734
3-(2,3-Dihydrobenzofuran-6-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10345263
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10433896
3-Benzo[1,3]dioxol-5-yl-3-(2-{2-oxo-3-[2-(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-yl)-ethyl]-pyrrolidin-1-yl}-acetylamino)-propionic acid
CID 10028701
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-thiomorpholinopyridin-2-ylamino)butyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 44407529
(S)-3-(benzo[d][1,3]dioxol-5-yl)-4-(3-(4-(4-morpholinopyridin-2-ylamino)butyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 44407560
3-(Benzo[d][1,3]dioxol-5-yl)-4-(3-(3-(6-(methylamino)pyridin-2-yl)propyl)-1,2,4-oxadiazol-5-yl)butanoic acid
CID 10030149
3-(1,3-Benzodioxol-5-yl)-3-[1-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butanoyl]piperidin-4-yl]propanoic acid
CID 10096654
3-(1,3-Benzodioxol-5-yl)-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 10273975
3-(1,3-Benzodioxol-5-yl)-3-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]propanoic acid
CID 10367229
3-(1,3-Benzodioxol-5-yl)-5-[1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]piperidin-4-yl]pentanoic acid
CID 10368440
3-(1,3-Benzodioxol-5-yl)-3-[1-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)acetyl]piperidin-4-yl]propanoic acid
CID 10411523

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 10096029) is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is CN1CCNc2nc(CCCc3noc(CC(CC(=O)O)c4ccc5c(c4)OCO5)n3)ccc21.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is YRIJMZJTWNXHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-29-10-9-25-24-18(29)7-6-17(26-24)3-2-4-21-27-22(34-28-21)12-16(13-23(30)31)15-5-8-19-20(11-15)33-14-32-19/h5-8,11,16H,2-4,9-10,12-14H2,1H3,(H,25,26)(H,30,31).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 465.51 g/mol, XLogP of 3.03, 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-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 10096029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).