tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

C21H28N4O4 — CID 155213374

IUPACtert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)NC(=O)c1c2n(c(=O)n1-c1ccccc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H28N4O4/c1-14(2)22-18(26)17-16-13-23(20(28)29-21(3,4)5)11-12-24(16)19(27)25(17)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,22,26)
InChIKeyJXNYGOWLSVRABQ-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.53
Rot. Bonds3

About tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate

tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (PubChem CID 155213374) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
PubChem CID155213374
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate
SMILESCC(C)NC(=O)c1c2n(c(=O)n1-c1ccccc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H28N4O4/c1-14(2)22-18(26)17-16-13-23(20(28)29-21(3,4)5)11-12-24(16)19(27)25(17)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,22,26)
InChIKeyJXNYGOWLSVRABQ-UHFFFAOYSA-N
XLogP2.53
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

lithium;7-O-tert-butyl 1-O-ethyl 3-oxo-2-phenyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylate;7-O-tert-butyl 1-O-ethyl 3-oxo-2,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-1,7-dicarboxylate;7-[2-(3-chloro-4-fluorophenyl)acetyl]-3-oxo-2-phenyl-N-propan-2-yl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxamide;ethyl 3-oxo-2H-imidazo[1,5-a]pyrazine-1-carboxylate;ethyl 3-oxo-5,6,7,8-tetrahydro-2H-imidazo[1,5-a]pyrazine-1-carboxylate;phenylboronic acid;hydroxide
CID 158935568
2-(4-methoxyphenyl)-3-oxo-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1,7-dicarboxylic acid
CID 162716808
tert-butyl 4-[2-[(4-phenylpiperazine-1-carbonyl)amino]propanoyl]piperazine-1-carboxylate
CID 53367705
1-O-benzyl 4-O-tert-butyl 2-(propan-2-ylcarbamoyl)piperazine-1,4-dicarboxylate
CID 21059984
8-methoxycarbonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
CID 25174347
tert-butyl 10-(2-chloro-2-oxoacetyl)-3,4-dihydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 10044224
tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 66931918
tert-butyl 3-(1-phenylethylidene)azetidine-1-carboxylate
CID 156785803
tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622351
tert-butyl 4-(2,2-diphenylacetyl)piperazine-1-carboxylate
CID 16617188
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
tert-butyl 4-benzyl-6-oxo-1,4-diazepane-1-carboxylate
CID 170905720

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The IUPAC name of tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate (CID 155213374) is tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is CC(C)NC(=O)c1c2n(c(=O)n1-c1ccccc1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
The InChIKey is JXNYGOWLSVRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-14(2)22-18(26)17-16-13-23(20(28)29-21(3,4)5)11-12-24(16)19(27)25(17)15-9-7-6-8-10-15/h6-10,14H,11-13H2,1-5H3,(H,22,26).
What are the key properties of tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate?
tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-phenyl-1-(propan-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxylate is sourced from PubChem (CID 155213374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).