5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one

C21H21NO5 — CID 162843770

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one
SMILESCN1CCCCC1c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIInChI=1S/C21H21NO5/c1-22-9-3-2-4-14(22)19-15(24)11-18-20(21(19)26)16(25)10-17(27-18)12-5-7-13(23)8-6-12/h5-8,10-11,14,23-24,26H,2-4,9H2,1H3
InChIKeyNHVRPSTUXVJCGJ-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.73
Rot. Bonds2

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one (PubChem CID 162843770) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one
PubChem CID162843770
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one
SMILESCN1CCCCC1c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIInChI=1S/C21H21NO5/c1-22-9-3-2-4-14(22)19-15(24)11-18-20(21(19)26)16(25)10-17(27-18)12-5-7-13(23)8-6-12/h5-8,10-11,14,23-24,26H,2-4,9H2,1H3
InChIKeyNHVRPSTUXVJCGJ-UHFFFAOYSA-N
XLogP3.73
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-6-(1-methylpiperidin-2-yl)-2-phenylchromen-4-one
CID 57343252
6-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 162912022
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 163027887
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methylchromen-4-one
CID 162817904
5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethylchromen-4-one
CID 95048626
6-[(2S,3S,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224407
6-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 95224408
(5R)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-6-yl]pyrrolidin-2-one
CID 162864069
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
2-(4-chlorophenyl)-5,6,7-trihydroxychromen-4-one
CID 11426691
6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 154831638

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one (CID 162843770) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one is CN1CCCCC1c1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one?
The InChIKey is NHVRPSTUXVJCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-22-9-3-2-4-14(22)19-15(24)11-18-20(21(19)26)16(25)10-17(27-18)12-5-7-13(23)8-6-12/h5-8,10-11,14,23-24,26H,2-4,9H2,1H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one?
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one has a molecular weight of 367.40 g/mol, XLogP of 3.73, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(1-methylpiperidin-2-yl)chromen-4-one is sourced from PubChem (CID 162843770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).