3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one

C24H29NO6 — CID 16746402

IUPAC3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-15-5-4-8-25(13-15)23(27)12-18(16-6-7-20-21(9-16)31-14-30-20)24-19(26)10-17(28-2)11-22(24)29-3/h6-7,9-11,15,18,26H,4-5,8,12-14H2,1-3H3
InChIKeyISXDTMVXKAPUDE-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.92
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (PubChem CID 16746402) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
PubChem CID16746402
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one
SMILESCOc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C24H29NO6/c1-15-5-4-8-25(13-15)23(27)12-18(16-6-7-20-21(9-16)31-14-30-20)24-19(26)10-17(28-2)11-22(24)29-3/h6-7,9-11,15,18,26H,4-5,8,12-14H2,1-3H3
InChIKeyISXDTMVXKAPUDE-UHFFFAOYSA-N
XLogP3.92
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.92
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-(3-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one (CID 16746402) is 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one is COc1cc(O)c(C(CC(=O)N2CCCC(C)C2)c2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
The InChIKey is ISXDTMVXKAPUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-5-4-8-25(13-15)23(27)12-18(16-6-7-20-21(9-16)31-14-30-20)24-19(26)10-17(28-2)11-22(24)29-3/h6-7,9-11,15,18,26H,4-5,8,12-14H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one?
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(3-methylpiperidin-1-yl)propan-1-one has a molecular weight of 427.50 g/mol, XLogP of 3.92, 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-(3-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 16746402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).