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

C22H30N2O5 — CID 86272776

IUPAC5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one
SMILESCc1cc(=O)c2c(O)c(CN3CCCCC3)c(O)c(C3CCN(C)CC3O)c2o1
InChIInChI=1S/C22H30N2O5/c1-13-10-16(25)19-21(28)15(11-24-7-4-3-5-8-24)20(27)18(22(19)29-13)14-6-9-23(2)12-17(14)26/h10,14,17,26-28H,3-9,11-12H2,1-2H3
InChIKeyNANDZHQCLFYDQI-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.28
Rot. Bonds3

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

5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one (PubChem CID 86272776) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one
PubChem CID86272776
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one
SMILESCc1cc(=O)c2c(O)c(CN3CCCCC3)c(O)c(C3CCN(C)CC3O)c2o1
InChIInChI=1S/C22H30N2O5/c1-13-10-16(25)19-21(28)15(11-24-7-4-3-5-8-24)20(27)18(22(19)29-13)14-6-9-23(2)12-17(14)26/h10,14,17,26-28H,3-9,11-12H2,1-2H3
InChIKeyNANDZHQCLFYDQI-UHFFFAOYSA-N
XLogP2.28
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.28
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-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one (CID 86272776) is 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one is Cc1cc(=O)c2c(O)c(CN3CCCCC3)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-(piperidin-1-ylmethyl)chromen-4-one?
The InChIKey is NANDZHQCLFYDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-13-10-16(25)19-21(28)15(11-24-7-4-3-5-8-24)20(27)18(22(19)29-13)14-6-9-23(2)12-17(14)26/h10,14,17,26-28H,3-9,11-12H2,1-2H3.
What are the key properties of 5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one?
5,7-dihydroxy-8-(3-hydroxy-1-methylpiperidin-4-yl)-2-methyl-6-(piperidin-1-ylmethyl)chromen-4-one has a molecular weight of 402.49 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 7 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-(piperidin-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 86272776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).