7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one

C23H26NO4+ — CID 6964648

IUPAC7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
SMILESCOc1ccccc1-c1coc2c(C[NH+]3CCCC[C@H]3C)c(O)ccc2c1=O
InChIInChI=1S/C23H25NO4/c1-15-7-5-6-12-24(15)13-18-20(25)11-10-17-22(26)19(14-28-23(17)18)16-8-3-4-9-21(16)27-2/h3-4,8-11,14-15,25H,5-7,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyACICCXCUFOEWRG-OAHLLOKOSA-O
MW380.46 g/mol
LogP3.13
Rot. Bonds4

About 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one

7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one (PubChem CID 6964648) has the molecular formula C23H26NO4+ and a molecular weight of 380.46 g/mol. Its IUPAC name is 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
PubChem CID6964648
Molecular FormulaC23H26NO4+
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
SMILESCOc1ccccc1-c1coc2c(C[NH+]3CCCC[C@H]3C)c(O)ccc2c1=O
InChIInChI=1S/C23H25NO4/c1-15-7-5-6-12-24(15)13-18-20(25)11-10-17-22(26)19(14-28-23(17)18)16-8-3-4-9-21(16)27-2/h3-4,8-11,14-15,25H,5-7,12-13H2,1-2H3/p+1/t15-/m1/s1
InChIKeyACICCXCUFOEWRG-OAHLLOKOSA-O
XLogP3.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxochromen-8-yl]methyl]-methylazanium
CID 6244446
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CID 5449000
methyl 4-[7-hydroxy-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 7530357
7-hydroxy-8-(methoxymethyl)-3-(2-methoxyphenyl)chromen-4-one
CID 122685038
8-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-7-hydroxy-3-phenylchromen-4-one
CID 6958049
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-7-hydroxy-3-(2-methoxyphenyl)chromen-4-one
CID 5439005
3-(2-bromophenoxy)-7-hydroxy-8-[[(2S)-2-methylpiperidin-1-ium-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7896961
7-hydroxy-3-(2-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7540840
7-hydroxy-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(2-methoxyphenyl)chromen-4-one
CID 5389856
6-hydroxy-2-[(2-methoxyphenyl)methylidene]-7-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]-1-benzofuran-3-one
CID 7197834
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7088422
3-(1,3-benzothiazol-2-yl)-8-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxochromen-7-olate
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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
The IUPAC name of 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one (CID 6964648) is 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one is COc1ccccc1-c1coc2c(C[NH+]3CCCC[C@H]3C)c(O)ccc2c1=O.
What is the InChIKey of 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
The InChIKey is ACICCXCUFOEWRG-OAHLLOKOSA-O. The full InChI is InChI=1S/C23H25NO4/c1-15-7-5-6-12-24(15)13-18-20(25)11-10-17-22(26)19(14-28-23(17)18)16-8-3-4-9-21(16)27-2/h3-4,8-11,14-15,25H,5-7,12-13H2,1-2H3/p+1/t15-/m1/s1.
What are the key properties of 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one?
7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one has a molecular weight of 380.46 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(2-methoxyphenyl)-8-[[(2R)-2-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 6964648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).