3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid

C22H24N4O5 — CID 10030149

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C22H24N4O5/c1-23-19-6-2-4-16(24-19)5-3-7-20-25-21(31-26-20)11-15(12-22(27)28)14-8-9-17-18(10-14)30-13-29-17/h2,4,6,8-10,15H,3,5,7,11-13H2,1H3,(H,23,24)(H,27,28)
InChIKeyZYPBXFINEXHXPV-UHFFFAOYSA-N
MW424.46 g/mol
LogP3.21
Rot. Bonds10

About 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 10030149) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID10030149
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C22H24N4O5/c1-23-19-6-2-4-16(24-19)5-3-7-20-25-21(31-26-20)11-15(12-22(27)28)14-8-9-17-18(10-14)30-13-29-17/h2,4,6,8-10,15H,3,5,7,11-13H2,1H3,(H,23,24)(H,27,28)
InChIKeyZYPBXFINEXHXPV-UHFFFAOYSA-N
XLogP3.21
TPSA119.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 10030149) is 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is ZYPBXFINEXHXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-23-19-6-2-4-16(24-19)5-3-7-20-25-21(31-26-20)11-15(12-22(27)28)14-8-9-17-18(10-14)30-13-29-17/h2,4,6,8-10,15H,3,5,7,11-13H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 424.46 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[3-[3-[6-(methylamino)-2-pyridinyl]propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 10030149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).