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

C19H27N3O6 — CID 46214887

IUPAC3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
SMILESCN(CCN(C)Cc1occc(=O)c1O)CCN(C)Cc1occc(=O)c1O
InChIInChI=1S/C19H27N3O6/c1-20(6-8-21(2)12-16-18(25)14(23)4-10-27-16)7-9-22(3)13-17-19(26)15(24)5-11-28-17/h4-5,10-11,25-26H,6-9,12-13H2,1-3H3
InChIKeyKTMXYJAJQXGSRE-UHFFFAOYSA-N
MW393.44 g/mol
LogP0.50
Rot. Bonds10

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

3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one (PubChem CID 46214887) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
PubChem CID46214887
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Name3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
SMILESCN(CCN(C)Cc1occc(=O)c1O)CCN(C)Cc1occc(=O)c1O
InChIInChI=1S/C19H27N3O6/c1-20(6-8-21(2)12-16-18(25)14(23)4-10-27-16)7-9-22(3)13-17-19(26)15(24)5-11-28-17/h4-5,10-11,25-26H,6-9,12-13H2,1-3H3
InChIKeyKTMXYJAJQXGSRE-UHFFFAOYSA-N
XLogP0.50
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one (CID 46214887) is 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one is CN(CCN(C)Cc1occc(=O)c1O)CCN(C)Cc1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
The InChIKey is KTMXYJAJQXGSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-20(6-8-21(2)12-16-18(25)14(23)4-10-27-16)7-9-22(3)13-17-19(26)15(24)5-11-28-17/h4-5,10-11,25-26H,6-9,12-13H2,1-3H3.
What are the key properties of 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one?
3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one has a molecular weight of 393.44 g/mol, XLogP of 0.50, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one is sourced from PubChem (CID 46214887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).