2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one

C16H21N3O4 — CID 94960232

IUPAC2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one
SMILESO=c1cc(CN(CCO)CCO)n(Cc2ccncc2)cc1O
InChIInChI=1S/C16H21N3O4/c20-7-5-18(6-8-21)11-14-9-15(22)16(23)12-19(14)10-13-1-3-17-4-2-13/h1-4,9,12,20-21,23H,5-8,10-11H2
InChIKeyZSOLMXVGISKWNR-UHFFFAOYSA-N
MW319.36 g/mol
LogP-0.22
Rot. Bonds8

About 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one

2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one (PubChem CID 94960232) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one.

Molecular Properties

Compound Name2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one
PubChem CID94960232
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one
SMILESO=c1cc(CN(CCO)CCO)n(Cc2ccncc2)cc1O
InChIInChI=1S/C16H21N3O4/c20-7-5-18(6-8-21)11-14-9-15(22)16(23)12-19(14)10-13-1-3-17-4-2-13/h1-4,9,12,20-21,23H,5-8,10-11H2
InChIKeyZSOLMXVGISKWNR-UHFFFAOYSA-N
XLogP-0.22
TPSA98.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-[Bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one
CID 46231737
7-hydroxy-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-pyrido[1,2-a]pyrazin-8-one
CID 140931610
5-Hydroxy-2-[[methyl(pyridin-3-yl)amino]methyl]pyran-4-one
CID 130407803
5-Hydroxy-2-[[methyl(pyridin-4-yl)amino]methyl]pyran-4-one
CID 130424170
2-Hydroxy-4-(pyridin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 156278275
2-Hydroxy-4-(2-methylpyridin-4-yl)cyclohepta-2,4,6-trien-1-one
CID 156278281
2,5-Dihydroxy-1,4-benzoquinone-4,4'-bipyridine (1/1)
CID 139058138
2-[[(4-Fluorophenyl)methyl-(2-pyridin-2-ylethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60316261
3-Hydroxy-1-(pyridin-4-ylmethyl)-4-(pyrrolidin-1-ylmethyl)pyridin-2-one
CID 11778687
3-Acetyl-6-ethyl-1-(2-hydroxyethyl)-5-pyridin-4-ylpyridin-2-one
CID 20514912
6-Ethyl-3-(ethylamino)-1-(2-hydroxyethyl)-5-pyridin-4-ylpyridin-2-one
CID 20514917
6-Ethyl-1-(2-hydroxyethyl)-5-pyridin-4-ylpyridin-2-one
CID 20515007

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one?
The IUPAC name of 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one (CID 94960232) is 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one.
What is the SMILES notation for 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one?
The canonical SMILES for 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one is O=c1cc(CN(CCO)CCO)n(Cc2ccncc2)cc1O.
What is the InChIKey of 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one?
The InChIKey is ZSOLMXVGISKWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O4/c20-7-5-18(6-8-21)11-14-9-15(22)16(23)12-19(14)10-13-1-3-17-4-2-13/h1-4,9,12,20-21,23H,5-8,10-11H2.
What are the key properties of 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one?
2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one has a molecular weight of 319.36 g/mol, XLogP of -0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-hydroxyethyl)amino]methyl]-5-hydroxy-1-(pyridin-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 94960232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).