2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one

C17H22N2O4 — CID 94957791

IUPAC2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
SMILESCN(C)Cc1c(O)c(=O)cc(CO)n1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O4/c1-18(2)10-15-17(23)16(22)9-13(11-20)19(15)8-7-12-3-5-14(21)6-4-12/h3-6,9,20-21,23H,7-8,10-11H2,1-2H3
InChIKeyCJHALTRCONKMFW-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.06
Rot. Bonds6

About 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one

2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one (PubChem CID 94957791) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
PubChem CID94957791
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one
SMILESCN(C)Cc1c(O)c(=O)cc(CO)n1CCc1ccc(O)cc1
InChIInChI=1S/C17H22N2O4/c1-18(2)10-15-17(23)16(22)9-13(11-20)19(15)8-7-12-3-5-14(21)6-4-12/h3-6,9,20-21,23H,7-8,10-11H2,1-2H3
InChIKeyCJHALTRCONKMFW-UHFFFAOYSA-N
XLogP1.06
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The IUPAC name of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one (CID 94957791) is 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one.
What is the SMILES notation for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The canonical SMILES for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one is CN(C)Cc1c(O)c(=O)cc(CO)n1CCc1ccc(O)cc1.
What is the InChIKey of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
The InChIKey is CJHALTRCONKMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-18(2)10-15-17(23)16(22)9-13(11-20)19(15)8-7-12-3-5-14(21)6-4-12/h3-6,9,20-21,23H,7-8,10-11H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one?
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one has a molecular weight of 318.37 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-[2-(4-hydroxyphenyl)ethyl]pyridin-4-one is sourced from PubChem (CID 94957791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).