[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate

C22H26N2O6 — CID 24879403

IUPAC[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)cn1CCO
InChIInChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29)
InChIKeySORSUPGCQWSYDP-UHFFFAOYSA-N
MW414.46 g/mol
LogP1.80
Rot. Bonds8

About [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate

[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate (PubChem CID 24879403) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate.

Molecular Properties

Compound Name[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate
PubChem CID24879403
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate
SMILESCC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)cn1CCO
InChIInChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29)
InChIKeySORSUPGCQWSYDP-UHFFFAOYSA-N
XLogP1.80
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The IUPAC name of [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate (CID 24879403) is [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate.
What is the SMILES notation for [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The canonical SMILES for [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate is CC(=O)OC(c1ccccc1)c1cc(=O)c(C(=O)NC(=O)CC(C)C)cn1CCO.
What is the InChIKey of [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
The InChIKey is SORSUPGCQWSYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-14(2)11-20(28)23-22(29)17-13-24(9-10-25)18(12-19(17)27)21(30-15(3)26)16-7-5-4-6-8-16/h4-8,12-14,21,25H,9-11H2,1-3H3,(H,23,28,29).
What are the key properties of [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate?
[[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate has a molecular weight of 414.46 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-(2-hydroxyethyl)-5-(3-methylbutanoylcarbamoyl)-4-oxo-2-pyridinyl]-phenylmethyl] acetate is sourced from PubChem (CID 24879403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).