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

C23H25NO5 — CID 7542252

IUPAC7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(Oc2coc3c(CN4CCC[C@@H](C)C4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5/c1-15-4-3-11-24(12-15)13-19-20(25)10-9-18-22(26)21(14-28-23(18)19)29-17-7-5-16(27-2)6-8-17/h5-10,14-15,25H,3-4,11-13H2,1-2H3/t15-/m1/s1
InChIKeyWMLNZZILBDNROI-OAHLLOKOSA-N
MW395.46 g/mol
LogP4.53
Rot. Bonds5

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

7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one (PubChem CID 7542252) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
PubChem CID7542252
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
SMILESCOc1ccc(Oc2coc3c(CN4CCC[C@@H](C)C4)c(O)ccc3c2=O)cc1
InChIInChI=1S/C23H25NO5/c1-15-4-3-11-24(12-15)13-19-20(25)10-9-18-22(26)21(14-28-23(18)19)29-17-7-5-16(27-2)6-8-17/h5-10,14-15,25H,3-4,11-13H2,1-2H3/t15-/m1/s1
InChIKeyWMLNZZILBDNROI-OAHLLOKOSA-N
XLogP4.53
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
3-(4-chlorophenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 5451612
8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 1383524
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 95399494
7-hydroxy-3-(3-methoxyphenoxy)-8-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-4-one
CID 7662008
3-(2-bromophenoxy)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-4-one
CID 95399499
azepan-1-ium;8-(azepan-1-ylmethyl)-3-(4-methoxyphenoxy)-4-oxochromen-7-olate
CID 2787711

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The IUPAC name of 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one (CID 7542252) is 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one is COc1ccc(Oc2coc3c(CN4CCC[C@@H](C)C4)c(O)ccc3c2=O)cc1.
What is the InChIKey of 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
The InChIKey is WMLNZZILBDNROI-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25NO5/c1-15-4-3-11-24(12-15)13-19-20(25)10-9-18-22(26)21(14-28-23(18)19)29-17-7-5-16(27-2)6-8-17/h5-10,14-15,25H,3-4,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one?
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one has a molecular weight of 395.46 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 7542252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).