2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one

C16H26N2O4 — CID 94958490

IUPAC2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
SMILESO=c1cc(CO)n(CCCO)c(CN2CCCCCC2)c1O
InChIInChI=1S/C16H26N2O4/c19-9-5-8-18-13(12-20)10-15(21)16(22)14(18)11-17-6-3-1-2-4-7-17/h10,19-20,22H,1-9,11-12H2
InChIKeyDYHPFQHQKXLERC-UHFFFAOYSA-N
MW310.39 g/mol
LogP0.80
Rot. Bonds6

About 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one

2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one (PubChem CID 94958490) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one.

Molecular Properties

Compound Name2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
PubChem CID94958490
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
SMILESO=c1cc(CO)n(CCCO)c(CN2CCCCCC2)c1O
InChIInChI=1S/C16H26N2O4/c19-9-5-8-18-13(12-20)10-15(21)16(22)14(18)11-17-6-3-1-2-4-7-17/h10,19-20,22H,1-9,11-12H2
InChIKeyDYHPFQHQKXLERC-UHFFFAOYSA-N
XLogP0.80
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82217385
3-hydroxy-6-(hydroxymethyl)-1-(2-methoxyethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 82217685
3-hydroxy-1-(2-hydroxyethyl)-6-(hydroxymethyl)-2-(morpholin-4-ylmethyl)pyridin-4-one
CID 82217178
1-cyclopentyl-3-hydroxy-6-(hydroxymethyl)-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94959006
3-hydroxy-6-(hydroxymethyl)-1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 94959072
2-[(dimethylamino)methyl]-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one
CID 82217209
3-hydroxy-6-(hydroxymethyl)-1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)pyridin-4-one
CID 82217431
3-hydroxy-1-[2-(2-hydroxyethoxy)ethyl]-6-methyl-2-(piperidin-1-ylmethyl)pyridin-4-one
CID 94959152
3-hydroxy-6-(hydroxymethyl)-2-[(4-methylpiperidin-1-yl)methyl]-1-prop-2-enylpyridin-4-one
CID 82217564
3-hydroxy-6-(hydroxymethyl)-1-methyl-2-(morpholin-4-ylmethyl)pyridin-4-one;dihydrochloride
CID 24881388
3-hydroxy-6-(hydroxymethyl)-1-methyl-2-[(3-methylpiperidin-1-yl)methyl]pyridin-4-one
CID 82217753
1-cyclopropyl-3-hydroxy-6-(hydroxymethyl)-2-(morpholin-4-ylmethyl)pyridin-4-one
CID 82217889

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one?
The IUPAC name of 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one (CID 94958490) is 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one.
What is the SMILES notation for 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one?
The canonical SMILES for 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one is O=c1cc(CO)n(CCCO)c(CN2CCCCCC2)c1O.
What is the InChIKey of 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one?
The InChIKey is DYHPFQHQKXLERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c19-9-5-8-18-13(12-20)10-15(21)16(22)14(18)11-17-6-3-1-2-4-7-17/h10,19-20,22H,1-9,11-12H2.
What are the key properties of 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one?
2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one has a molecular weight of 310.39 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-ylmethyl)-3-hydroxy-6-(hydroxymethyl)-1-(3-hydroxypropyl)pyridin-4-one is sourced from PubChem (CID 94958490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).