2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one

C22H30N2O6 — CID 67831110

IUPAC2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one
SMILESCCc1c(OC(=O)C(C)C)c(=O)ccn1CCOC(=O)C(C)C.O=c1cc[nH]cc1
InChIInChI=1S/C17H25NO5.C5H5NO/c1-6-13-15(23-17(21)12(4)5)14(19)7-8-18(13)9-10-22-16(20)11(2)3;7-5-1-3-6-4-2-5/h7-8,11-12H,6,9-10H2,1-5H3;1-4H,(H,6,7)
InChIKeyHEYAZXFUJPACGQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP2.55
Rot. Bonds7

About 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one

2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one (PubChem CID 67831110) has the molecular formula C22H30N2O6 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one.

Molecular Properties

Compound Name2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one
PubChem CID67831110
Molecular FormulaC22H30N2O6
Molecular Weight418.49 g/mol
Exact Mass418.21
IUPAC Name2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one
SMILESCCc1c(OC(=O)C(C)C)c(=O)ccn1CCOC(=O)C(C)C.O=c1cc[nH]cc1
InChIInChI=1S/C17H25NO5.C5H5NO/c1-6-13-15(23-17(21)12(4)5)14(19)7-8-18(13)9-10-22-16(20)11(2)3;7-5-1-3-6-4-2-5/h7-8,11-12H,6,9-10H2,1-5H3;1-4H,(H,6,7)
InChIKeyHEYAZXFUJPACGQ-UHFFFAOYSA-N
XLogP2.55
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one with MolForge

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Related Compounds

2-Ethyl-3-pivaloyloxy-1-(2-pivaloyloxyethyl)pyridin-4-one
CID 10498132
2-[2-Ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate
CID 10687367
3-(ethoxycarbonylmethylaminocarbonyloxy)-1-(3-ethoxypropyl)-2-methyl-4(1H)-pyridinone
CID 19862586
Ethyl 3-[[1-(2-methoxyethyl)-2-methyl-4-oxo-3-pyridinyl]oxycarbonylamino]propanoate
CID 19862596
Ethyl 3-[[1-(2-ethoxyethyl)-2-methyl-4-oxo-3-pyridinyl]oxycarbonylamino]propanoate
CID 19862597
Ethyl 2-[(2-methyl-4-oxo-1-propyl-3-pyridinyl)oxycarbonylamino]acetate
CID 19862607
2-[3-(2,2-Dimethylpropanoyloxy)-2-methyl-4-oxo-1-pyridinyl]ethyl 2,2-dimethylpropanoate
CID 10806866

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one?
The IUPAC name of 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one (CID 67831110) is 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one.
What is the SMILES notation for 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one?
The canonical SMILES for 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one is CCc1c(OC(=O)C(C)C)c(=O)ccn1CCOC(=O)C(C)C.O=c1cc[nH]cc1.
What is the InChIKey of 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one?
The InChIKey is HEYAZXFUJPACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5.C5H5NO/c1-6-13-15(23-17(21)12(4)5)14(19)7-8-18(13)9-10-22-16(20)11(2)3;7-5-1-3-6-4-2-5/h7-8,11-12H,6,9-10H2,1-5H3;1-4H,(H,6,7).
What are the key properties of 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one?
2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one has a molecular weight of 418.49 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethyl-3-(2-methylpropanoyloxy)-4-oxo-1-pyridinyl]ethyl 2-methylpropanoate;1H-pyridin-4-one is sourced from PubChem (CID 67831110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).