5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one

C22H23NO6 — CID 11246498

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCOc1c(O)c(CN2CCCCC2)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIInChI=1S/C22H23NO6/c1-28-22-19(26)15(11-23-9-3-2-4-10-23)21-17(20(22)27)18(25)16(12-29-21)13-5-7-14(24)8-6-13/h5-8,12,24,26-27H,2-4,9-11H2,1H3
InChIKeyOMSAKNNRJWZUCT-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.57
Rot. Bonds4

About 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one

5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 11246498) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID11246498
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one
SMILESCOc1c(O)c(CN2CCCCC2)c2occ(-c3ccc(O)cc3)c(=O)c2c1O
InChIInChI=1S/C22H23NO6/c1-28-22-19(26)15(11-23-9-3-2-4-10-23)21-17(20(22)27)18(25)16(12-29-21)13-5-7-14(24)8-6-13/h5-8,12,24,26-27H,2-4,9-11H2,1H3
InChIKeyOMSAKNNRJWZUCT-UHFFFAOYSA-N
XLogP3.57
TPSA103.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one (CID 11246498) is 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one is COc1c(O)c(CN2CCCCC2)c2occ(-c3ccc(O)cc3)c(=O)c2c1O.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is OMSAKNNRJWZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-28-22-19(26)15(11-23-9-3-2-4-10-23)21-17(20(22)27)18(25)16(12-29-21)13-5-7-14(24)8-6-13/h5-8,12,24,26-27H,2-4,9-11H2,1H3.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one?
5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 397.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-8-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 11246498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).