3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one

C22H22N2O6 — CID 54692781

IUPAC3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(O)c(C(c2ccc3c(c2)OCO3)c2c(O)cc(C)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C22H22N2O6/c1-11-7-14(25)19(21(27)23(11)3)18(13-5-6-16-17(9-13)30-10-29-16)20-15(26)8-12(2)24(4)22(20)28/h5-9,18,25-26H,10H2,1-4H3
InChIKeyOZVBZXRCBNLPFF-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.02
Rot. Bonds3

About 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one

3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one (PubChem CID 54692781) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one.

Molecular Properties

Compound Name3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
PubChem CID54692781
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
SMILESCc1cc(O)c(C(c2ccc3c(c2)OCO3)c2c(O)cc(C)n(C)c2=O)c(=O)n1C
InChIInChI=1S/C22H22N2O6/c1-11-7-14(25)19(21(27)23(11)3)18(13-5-6-16-17(9-13)30-10-29-16)20-15(26)8-12(2)24(4)22(20)28/h5-9,18,25-26H,10H2,1-4H3
InChIKeyOZVBZXRCBNLPFF-UHFFFAOYSA-N
XLogP2.02
TPSA102.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-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

6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 25148573
1,3-benzodioxol-5-yl(dimethylamino)methanol
CID 116909534
2-[1,3-benzodioxol-5-yl-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 3834914
2-[1,3-benzodioxol-5-yl-(2-hydroxy-6-oxocyclohexen-1-yl)methyl]-3-hydroxycyclohex-2-en-1-one
CID 618346
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-hydroxy-4-methylbenzamide
CID 51323702
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
1,3-benzodioxol-5-yl(trimethylsilyl)methanol
CID 12705761
(2S)-2-azaniumyl-2-(1,3-benzodioxol-5-yl)acetate
CID 7021269
1-(1,3-benzodioxol-5-yl)-1-morpholin-4-ylpropan-2-ol
CID 6917732
2-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 82083822
2,2,3,3-tetradeuterio-6-propan-2-yl-1,4-benzodioxine
CID 88993276

Frequently Asked Questions

What is the IUPAC name of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one?
The IUPAC name of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one (CID 54692781) is 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one.
What is the SMILES notation for 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one?
The canonical SMILES for 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one is Cc1cc(O)c(C(c2ccc3c(c2)OCO3)c2c(O)cc(C)n(C)c2=O)c(=O)n1C.
What is the InChIKey of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one?
The InChIKey is OZVBZXRCBNLPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-11-7-14(25)19(21(27)23(11)3)18(13-5-6-16-17(9-13)30-10-29-16)20-15(26)8-12(2)24(4)22(20)28/h5-9,18,25-26H,10H2,1-4H3.
What are the key properties of 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one?
3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one has a molecular weight of 410.43 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-benzodioxol-5-yl-(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one is sourced from PubChem (CID 54692781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).