3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one

C26H33NO5 — CID 122691611

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc(C)cc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H33NO5/c1-16-10-21(28)26(24(11-16)30-4)20(13-25(29)27-14-17(2)9-18(3)15-27)19-5-6-22-23(12-19)32-8-7-31-22/h5-6,10-12,17-18,20,28H,7-9,13-15H2,1-4H3
InChIKeySJRKIHHFYKNLQQ-UHFFFAOYSA-N
MW439.55 g/mol
LogP4.51
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one (PubChem CID 122691611) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
PubChem CID122691611
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
SMILESCOc1cc(C)cc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H33NO5/c1-16-10-21(28)26(24(11-16)30-4)20(13-25(29)27-14-17(2)9-18(3)15-27)19-5-6-22-23(12-19)32-8-7-31-22/h5-6,10-12,17-18,20,28H,7-9,13-15H2,1-4H3
InChIKeySJRKIHHFYKNLQQ-UHFFFAOYSA-N
XLogP4.51
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-acetylphenyl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one
CID 89475269
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methylphenyl)propan-1-one
CID 122691603
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(6-hydroxy-4-methoxy-1-benzofuran-5-yl)propan-1-one
CID 89475303
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 71540858
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzenesulfonic acid
CID 71510419
4-[3-(3,5-dimethylpiperidin-1-yl)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-oxopropyl]benzamide
CID 71510421
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 53390269
1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]propan-1-one
CID 53390076
tris(carbon dioxide);1-(2,6-dimethylmorpholin-4-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-3-phenylpropan-1-one;1-(3,4-dimethylpiperazin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one;1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)-3-phenylpropan-1-one
CID 159063260
3-(1,3-benzodioxol-5-yl)-1-(3-ethylpiperidin-1-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)propan-1-one
CID 46943385
3-(1,3-benzodioxol-5-yl)-3-(2-hydroxy-4,6-dimethoxyphenyl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 46943394
3-(1,3-benzodioxol-5-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-fluoro-2-hydroxyphenyl)propan-1-one
CID 89475307

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one (CID 122691611) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one is COc1cc(C)cc(O)c1C(CC(=O)N1CC(C)CC(C)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
The InChIKey is SJRKIHHFYKNLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO5/c1-16-10-21(28)26(24(11-16)30-4)20(13-25(29)27-14-17(2)9-18(3)15-27)19-5-6-22-23(12-19)32-8-7-31-22/h5-6,10-12,17-18,20,28H,7-9,13-15H2,1-4H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one has a molecular weight of 439.55 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,5-dimethylpiperidin-1-yl)-3-(2-hydroxy-6-methoxy-4-methylphenyl)propan-1-one is sourced from PubChem (CID 122691611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).