5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one

C21H28N2O6 — CID 86272552

IUPAC5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one
SMILESCc1cc(=O)c2c(O)c(CN3CCOCC3)c(O)c(C3CCN(C)CC3O)c2o1
InChIInChI=1S/C21H28N2O6/c1-12-9-15(24)18-20(27)14(10-23-5-7-28-8-6-23)19(26)17(21(18)29-12)13-3-4-22(2)11-16(13)25/h9,13,16,25-27H,3-8,10-11H2,1-2H3
InChIKeyVITRUMFQFDPVPW-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.12
Rot. Bonds3

About 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one

5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one (PubChem CID 86272552) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one
PubChem CID86272552
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one
SMILESCc1cc(=O)c2c(O)c(CN3CCOCC3)c(O)c(C3CCN(C)CC3O)c2o1
InChIInChI=1S/C21H28N2O6/c1-12-9-15(24)18-20(27)14(10-23-5-7-28-8-6-23)19(26)17(21(18)29-12)13-3-4-22(2)11-16(13)25/h9,13,16,25-27H,3-8,10-11H2,1-2H3
InChIKeyVITRUMFQFDPVPW-UHFFFAOYSA-N
XLogP1.12
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one (CID 86272552) is 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one is Cc1cc(=O)c2c(O)c(CN3CCOCC3)c(O)c(C3CCN(C)CC3O)c2o1.
What is the InChIKey of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one?
The InChIKey is VITRUMFQFDPVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-12-9-15(24)18-20(27)14(10-23-5-7-28-8-6-23)19(26)17(21(18)29-12)13-3-4-22(2)11-16(13)25/h9,13,16,25-27H,3-8,10-11H2,1-2H3.
What are the key properties of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one?
5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one has a molecular weight of 404.46 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(morpholin-4-ylmethyl)chromen-4-one is sourced from PubChem (CID 86272552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).