3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one

C24H28NO5+ — CID 7088422

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C24H27NO5/c1-15-5-4-10-25(12-15)13-18-20(26)8-7-17-23(27)19(14-30-24(17)18)16-6-9-21(28-2)22(11-16)29-3/h6-9,11,14-15,26H,4-5,10,12-13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyUANRRQZZKNTIAU-HNNXBMFYSA-O
MW410.49 g/mol
LogP3.00
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one (PubChem CID 7088422) has the molecular formula C24H28NO5+ and a molecular weight of 410.49 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
PubChem CID7088422
Molecular FormulaC24H28NO5+
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1OC
InChIInChI=1S/C24H27NO5/c1-15-5-4-10-25(12-15)13-18-20(26)8-7-17-23(27)19(14-30-24(17)18)16-6-9-21(28-2)22(11-16)29-3/h6-9,11,14-15,26H,4-5,10,12-13H2,1-3H3/p+1/t15-/m0/s1
InChIKeyUANRRQZZKNTIAU-HNNXBMFYSA-O
XLogP3.00
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-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

7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973380
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 6973379
7-hydroxy-3-(3-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7662008
3-(3,4-dimethoxyphenyl)-7-hydroxy-2-methyl-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-4-one
CID 6988249
7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 6964648
3-(4-methoxyphenyl)-6,8-bis[(3-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromene-5,7-diolate
CID 44665779
7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016
3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205
3-(4-chlorophenyl)-7-hydroxy-8-[(3-methylpiperidin-1-ium-1-yl)methyl]chromen-2-one
CID 6000706
3-ethyl-7-hydroxy-4-methyl-8-[[(3R)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 7481667
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197868

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one (CID 7088422) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one is COc1ccc(-c2coc3c(C[NH+]4CCC[C@H](C)C4)c(O)ccc3c2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
The InChIKey is UANRRQZZKNTIAU-HNNXBMFYSA-O. The full InChI is InChI=1S/C24H27NO5/c1-15-5-4-10-25(12-15)13-18-20(26)8-7-17-23(27)19(14-30-24(17)18)16-6-9-21(28-2)22(11-16)29-3/h6-9,11,14-15,26H,4-5,10,12-13H2,1-3H3/p+1/t15-/m0/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one has a molecular weight of 410.49 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 7088422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).