3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one

C23H27NO6 — CID 16746312

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C23H27NO6/c1-27-16-11-18(25)23(21(12-16)28-2)17(13-22(26)24-8-4-3-5-9-24)15-6-7-19-20(10-15)30-14-29-19/h6-7,10-12,17,25H,3-5,8-9,13-14H2,1-2H3
InChIKeyUKUNCUOWDRNGIV-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.67
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one (PubChem CID 16746312) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one
PubChem CID16746312
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C23H27NO6/c1-27-16-11-18(25)23(21(12-16)28-2)17(13-22(26)24-8-4-3-5-9-24)15-6-7-19-20(10-15)30-14-29-19/h6-7,10-12,17,25H,3-5,8-9,13-14H2,1-2H3
InChIKeyUKUNCUOWDRNGIV-UHFFFAOYSA-N
XLogP3.67
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one (CID 16746312) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one is COc1cc(O)c(C(CC(=O)N2CCCCC2)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one?
The InChIKey is UKUNCUOWDRNGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-27-16-11-18(25)23(21(12-16)28-2)17(13-22(26)24-8-4-3-5-9-24)15-6-7-19-20(10-15)30-14-29-19/h6-7,10-12,17,25H,3-5,8-9,13-14H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one has a molecular weight of 413.47 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 16746312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).