3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

C24H25N3O6 — CID 10411516

IUPAC3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O6/c28-23(29)12-17(16-4-6-20-21(11-16)32-14-31-20)10-19-13-22(27-33-19)30-9-7-18-5-3-15-2-1-8-25-24(15)26-18/h3-6,11,13,17H,1-2,7-10,12,14H2,(H,25,26)(H,28,29)
InChIKeyYGOKSIVHHLSPET-UHFFFAOYSA-N
MW451.48 g/mol
LogP3.58
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (PubChem CID 10411516) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
PubChem CID10411516
Molecular FormulaC24H25N3O6
Molecular Weight451.48 g/mol
Exact Mass451.17
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H25N3O6/c28-23(29)12-17(16-4-6-20-21(11-16)32-14-31-20)10-19-13-22(27-33-19)30-9-7-18-5-3-15-2-1-8-25-24(15)26-18/h3-6,11,13,17H,1-2,7-10,12,14H2,(H,25,26)(H,28,29)
InChIKeyYGOKSIVHHLSPET-UHFFFAOYSA-N
XLogP3.58
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid (CID 10411516) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
The InChIKey is YGOKSIVHHLSPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6/c28-23(29)12-17(16-4-6-20-21(11-16)32-14-31-20)10-19-13-22(27-33-19)30-9-7-18-5-3-15-2-1-8-25-24(15)26-18/h3-6,11,13,17H,1-2,7-10,12,14H2,(H,25,26)(H,28,29).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 451.48 g/mol, XLogP of 3.58, 9 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-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 10411516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).