5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one

C15H18N2O6 — CID 171127143

IUPAC5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one
SMILESO=c1cc(CNCCCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C15H18N2O6/c18-12-4-10(22-8-14(12)20)6-16-2-1-3-17-7-11-5-13(19)15(21)9-23-11/h4-5,8-9,16-17,20-21H,1-3,6-7H2
InChIKeyGFYIBBSKSHGWFA-UHFFFAOYSA-N
MW322.32 g/mol
LogP0.27
Rot. Bonds8

About 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one

5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one (PubChem CID 171127143) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one
PubChem CID171127143
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Name5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one
SMILESO=c1cc(CNCCCNCc2cc(=O)c(O)co2)occ1O
InChIInChI=1S/C15H18N2O6/c18-12-4-10(22-8-14(12)20)6-16-2-1-3-17-7-11-5-13(19)15(21)9-23-11/h4-5,8-9,16-17,20-21H,1-3,6-7H2
InChIKeyGFYIBBSKSHGWFA-UHFFFAOYSA-N
XLogP0.27
TPSA124.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one (CID 171127143) is 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one is O=c1cc(CNCCCNCc2cc(=O)c(O)co2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one?
The InChIKey is GFYIBBSKSHGWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O6/c18-12-4-10(22-8-14(12)20)6-16-2-1-3-17-7-11-5-13(19)15(21)9-23-11/h4-5,8-9,16-17,20-21H,1-3,6-7H2.
What are the key properties of 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one?
5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one has a molecular weight of 322.32 g/mol, XLogP of 0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[3-[(5-hydroxy-4-oxopyran-2-yl)methylamino]propylamino]methyl]pyran-4-one is sourced from PubChem (CID 171127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).