4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol

C25H31NO6 — CID 150677346

About 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol

4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol (PubChem CID 150677346) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol
• PubChem CID: 150677346
• Molecular Formula: C25H31NO6
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.22
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol
• SMILES: CC1(C)Cc2cccc(OCC(O)CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)c2O1
• InChI: InChI=1S/C25H31NO6/c1-24(2)13-17-4-3-5-21(23(17)32-24)29-15-19(27)14-26-10-8-25(28,9-11-26)18-6-7-20-22(12-18)31-16-30-20/h3-7,12,19,27-28H,8-11,13-16H2,1-2H3
• InChIKey: JHDYQCFDHHNUSK-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 80.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol (CID 150677346) is 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol is CC1(C)Cc2cccc(OCC(O)CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)c2O1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol?

The InChIKey is JHDYQCFDHHNUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-24(2)13-17-4-3-5-21(23(17)32-24)29-15-19(27)14-26-10-8-25(28,9-11-26)18-6-7-20-22(12-18)31-16-30-20/h3-7,12,19,27-28H,8-11,13-16H2,1-2H3.

What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol?

4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol has a molecular weight of 441.52 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-hydroxypropyl]piperidin-4-ol is sourced from PubChem (CID 150677346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).