3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid

C24H27N3O7 — CID 10393477

About 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid (PubChem CID 10393477) has the molecular formula C24H27N3O7 and a molecular weight of 469.49 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid
• PubChem CID: 10393477
• Molecular Formula: C24H27N3O7
• Molecular Weight: 469.49 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid
• SMILES: CNc1nc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)ccc1COC
• InChI: InChI=1S/C24H27N3O7/c1-25-24-16(13-30-2)3-5-18(26-24)7-8-31-22-12-19(34-27-22)9-17(11-23(28)29)15-4-6-20-21(10-15)33-14-32-20/h3-6,10,12,17H,7-9,11,13-14H2,1-2H3,(H,25,26)(H,28,29)
• InChIKey: ROXPYTIIMUHDCP-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 125.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.49
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid (CID 10393477) is 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid is CNc1nc(CCOc2cc(CC(CC(=O)O)c3ccc4c(c3)OCO4)on2)ccc1COC.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid?

The InChIKey is ROXPYTIIMUHDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O7/c1-25-24-16(13-30-2)3-5-18(26-24)7-8-31-22-12-19(34-27-22)9-17(11-23(28)29)15-4-6-20-21(10-15)33-14-32-20/h3-6,10,12,17H,7-9,11,13-14H2,1-2H3,(H,25,26)(H,28,29).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid?

3-(1,3-benzodioxol-5-yl)-4-[3-[2-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid has a molecular weight of 469.49 g/mol, XLogP of 3.41, 12 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-[5-(methoxymethyl)-6-(methylamino)-2-pyridinyl]ethoxy]-1,2-oxazol-5-yl]butanoic acid is sourced from PubChem (CID 10393477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).