2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid

C16H27N3O5 — CID 175144168

IUPAC2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCCOC(=O)C(C)(C)CN1CC2(CC)CN(C(=O)O)CCN2C1=O
InChIInChI=1S/C16H27N3O5/c1-5-16-10-17(14(22)23)7-8-19(16)13(21)18(11-16)9-15(3,4)12(20)24-6-2/h5-11H2,1-4H3,(H,22,23)
InChIKeyGXSIYLTYBRDGPB-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.46
Rot. Bonds5

About 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid

2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 175144168) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID175144168
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Name2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESCCOC(=O)C(C)(C)CN1CC2(CC)CN(C(=O)O)CCN2C1=O
InChIInChI=1S/C16H27N3O5/c1-5-16-10-17(14(22)23)7-8-19(16)13(21)18(11-16)9-15(3,4)12(20)24-6-2/h5-11H2,1-4H3,(H,22,23)
InChIKeyGXSIYLTYBRDGPB-UHFFFAOYSA-N
XLogP1.46
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-1,3-dioxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 156782310
tert-butyl (3aR,7aR)-2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-5-carboxylate
CID 167108356
tert-butyl 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-3-imino-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154953875
(3R)-3-[[(3-ethoxy-2,2-dimethyl-3-oxopropyl)amino]methyl]piperazine-1-carboxylic acid
CID 122538272
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
ethyl 2-methyl-2-morpholin-4-ylpropanoate
CID 13022015
3-[8a-(cyanomethyl)-7-[[(4S)-5-ethoxycarbonyl-4-(3-fluoro-2-methylphenyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-2,2-dimethylpropanoic acid
CID 154954164
ethyl 2,2,5,5-tetramethyl-4-oxohexanoate
CID 88882076
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
CID 58181055
CID 58181055
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
ethyl 2-amino-2-methyl-5-(3,3,4-trimethylpiperazin-1-yl)pentanoate
CID 63633515

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid (CID 175144168) is 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid is CCOC(=O)C(C)(C)CN1CC2(CC)CN(C(=O)O)CCN2C1=O.
What is the InChIKey of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is GXSIYLTYBRDGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-5-16-10-17(14(22)23)7-8-19(16)13(21)18(11-16)9-15(3,4)12(20)24-6-2/h5-11H2,1-4H3,(H,22,23).
What are the key properties of 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid?
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-8a-ethyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 175144168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).