tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

C19H25N3O4 — CID 155089803

IUPACtert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cc1
InChIInChI=1S/C19H25N3O4/c1-13(23)14-5-7-15(8-6-14)22-12-16-11-20(9-10-21(16)17(22)24)18(25)26-19(2,3)4/h5-8,16H,9-12H2,1-4H3
InChIKeyXGJNHPABWHLJOE-UHFFFAOYSA-N
MW359.43 g/mol
LogP2.75
Rot. Bonds2

About tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 155089803) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID155089803
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Nametert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cc1
InChIInChI=1S/C19H25N3O4/c1-13(23)14-5-7-15(8-6-14)22-12-16-11-20(9-10-21(16)17(22)24)18(25)26-19(2,3)4/h5-8,16H,9-12H2,1-4H3
InChIKeyXGJNHPABWHLJOE-UHFFFAOYSA-N
XLogP2.75
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate with MolForge

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Related Compounds

4-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]benzoic acid
CID 166779448
2-methyl-2-[4-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]propanoic acid
CID 155089796
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenoxy]-3,5-difluorobenzoic acid
CID 137385708
4-[5-[7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-pyridinyl]benzoic acid
CID 166779503
4-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-2-fluorophenyl]benzoic acid
CID 137385701
tert-butyl 2-[4-(1-cyanocyclopropyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 166779572
3-[4-[(8aR)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]phenyl]butanoic acid
CID 138583221
tert-butyl (8aR)-2-[4-(4-cyanophenoxy)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 137385371
tert-butyl 2-(3-methylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68708820
tert-butyl 2-[4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 155089782
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539
4-[2-[(8aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-2-yl]-1,3-thiazol-4-yl]benzoic acid
CID 137385306

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 155089803) is tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(=O)c1ccc(N2CC3CN(C(=O)OC(C)(C)C)CCN3C2=O)cc1.
What is the InChIKey of tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is XGJNHPABWHLJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-13(23)14-5-7-15(8-6-14)22-12-16-11-20(9-10-21(16)17(22)24)18(25)26-19(2,3)4/h5-8,16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-acetylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155089803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).