3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one

C20H19NO6 — CID 88948972

IUPAC3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one
SMILESO=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(C3CCNCC3)ccc12
InChIInChI=1S/C20H19NO6/c22-14-9-16(24)15(23)8-13(14)20-19(26)18(25)12-2-1-11(7-17(12)27-20)10-3-5-21-6-4-10/h1-2,7-10,21-24,26H,3-6H2
InChIKeyUXTMSAFSXHLUIK-UHFFFAOYSA-N
MW369.37 g/mol
LogP2.75
Rot. Bonds2

About 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one

3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one (PubChem CID 88948972) has the molecular formula C20H19NO6 and a molecular weight of 369.37 g/mol. Its IUPAC name is 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one.

Molecular Properties

Compound Name3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one
PubChem CID88948972
Molecular FormulaC20H19NO6
Molecular Weight369.37 g/mol
Exact Mass369.12
IUPAC Name3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one
SMILESO=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(C3CCNCC3)ccc12
InChIInChI=1S/C20H19NO6/c22-14-9-16(24)15(23)8-13(14)20-19(26)18(25)12-2-1-11(7-17(12)27-20)10-3-5-21-6-4-10/h1-2,7-10,21-24,26H,3-6H2
InChIKeyUXTMSAFSXHLUIK-UHFFFAOYSA-N
XLogP2.75
TPSA123.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-Hydroxy-3-[2-hydroxy-3-(pentylamino)propoxy]-5-methoxyxanthen-9-one
CID 73352483
2-(3,4-Dihydroxyphenyl)-8-[[2-(3-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxy-chromen-4-one
CID 118720188
2-(3,4-Dihydroxyphenyl)-8-[[2-(2-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxy-chromen-4-one
CID 118720189
2-(3,4-Dihydroxyphenyl)-8-[[2-(4-fluorophenyl)ethylamino]methyl]-3,5,7-trihydroxy-chromen-4-one
CID 118720190
5-Hydroxy-8-methoxy-2-phenyl-7-(4-piperazin-1-ylbutoxy)chromen-4-one
CID 137637335
N-[2-(1-benzylpiperidin-4-yl)ethyl]-6,7-dihydroxy-4-oxochromene-2-carboxamide
CID 145980588
5,6-Dihydroxy-2-[(m-tolylmethylamino)methyl]chromen-4-one
CID 53249090
5,6-Dihydroxy-2-[(p-tolylmethylamino)methyl]chromen-4-one
CID 54583674
5,6-Dihydroxy-2-[(o-tolylmethylamino)methyl]chromen-4-one
CID 54585582
2-(3,4-Dihydroxyphenyl)-5-hydroxy-3-methoxy-7-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
CID 122182124
2-(3,4-Dihydroxyphenyl)-7-hydroxy-3-methoxy-5-(2-piperidin-1-ylethoxy)chromen-4-one;hydrochloride
CID 122182140
5-Hydroxy-8-methoxy-2-phenyl-7-(4-piperidin-1-ylbutoxy)chromen-4-one
CID 137642021

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one?
The IUPAC name of 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one (CID 88948972) is 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one.
What is the SMILES notation for 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one?
The canonical SMILES for 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one is O=c1c(O)c(-c2cc(O)c(O)cc2O)oc2cc(C3CCNCC3)ccc12.
What is the InChIKey of 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one?
The InChIKey is UXTMSAFSXHLUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO6/c22-14-9-16(24)15(23)8-13(14)20-19(26)18(25)12-2-1-11(7-17(12)27-20)10-3-5-21-6-4-10/h1-2,7-10,21-24,26H,3-6H2.
What are the key properties of 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one?
3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one has a molecular weight of 369.37 g/mol, XLogP of 2.75, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-piperidin-4-yl-2-(2,4,5-trihydroxyphenyl)chromen-4-one is sourced from PubChem (CID 88948972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).