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

C16H21ClN2O6 — CID 139347419

IUPAC3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride
SMILESCN(CCN(C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.Cl
InChIInChI=1S/C16H20N2O6.ClH/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14;/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3;1H
InChIKeyZCOMPDZAHWJLCH-UHFFFAOYSA-N
MW372.81 g/mol
LogP0.99
Rot. Bonds7

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

3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride (PubChem CID 139347419) has the molecular formula C16H21ClN2O6 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride
PubChem CID139347419
Molecular FormulaC16H21ClN2O6
Molecular Weight372.81 g/mol
Exact Mass372.11
IUPAC Name3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride
SMILESCN(CCN(C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.Cl
InChIInChI=1S/C16H20N2O6.ClH/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14;/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3;1H
InChIKeyZCOMPDZAHWJLCH-UHFFFAOYSA-N
XLogP0.99
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride with MolForge

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Related Compounds

3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
CID 46215044
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
3-Hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71591127
(3-Hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate
CID 139092178
2-[(4-Allylpiperazin-1-yl)methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71590994
3-Hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71590995
2-[[4-(2-Ethoxyethyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591132
5-Hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 45093780
2-[[Ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 46214886
3-Hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46214887
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one
CID 46215040
3-Hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
CID 46215041

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride?
The IUPAC name of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride (CID 139347419) is 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride.
What is the SMILES notation for 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride?
The canonical SMILES for 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride is CN(CCN(C)Cc1occc(=O)c1O)Cc1occc(=O)c1O.Cl.
What is the InChIKey of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride?
The InChIKey is ZCOMPDZAHWJLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6.ClH/c1-17(9-13-15(21)11(19)3-7-23-13)5-6-18(2)10-14-16(22)12(20)4-8-24-14;/h3-4,7-8,21-22H,5-6,9-10H2,1-2H3;1H.
What are the key properties of 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride?
3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride has a molecular weight of 372.81 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one;hydrochloride is sourced from PubChem (CID 139347419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).