tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate

C21H26N4O4 — CID 46904050

IUPACtert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate
SMILESCN1CCn2cnc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)15(12-14-8-6-5-7-9-14)23-18(26)16-17-19(27)24(4)10-11-25(17)13-22-16/h5-9,13,15H,10-12H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyONXGPHHAEAVDGN-HNNXBMFYSA-N
MW398.46 g/mol
LogP1.65
Rot. Bonds5

About tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate (PubChem CID 46904050) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate
PubChem CID46904050
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Nametert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate
SMILESCN1CCn2cnc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c2C1=O
InChIInChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)15(12-14-8-6-5-7-9-14)23-18(26)16-17-19(27)24(4)10-11-25(17)13-22-16/h5-9,13,15H,10-12H2,1-4H3,(H,23,26)/t15-/m0/s1
InChIKeyONXGPHHAEAVDGN-HNNXBMFYSA-N
XLogP1.65
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate (CID 46904050) is tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate is CN1CCn2cnc(C(=O)N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)c2C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is ONXGPHHAEAVDGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-21(2,3)29-20(28)15(12-14-8-6-5-7-9-14)23-18(26)16-17-19(27)24(4)10-11-25(17)13-22-16/h5-9,13,15H,10-12H2,1-4H3,(H,23,26)/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 398.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(7-methyl-8-oxo-5,6-dihydroimidazo[1,5-a]pyrazine-1-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46904050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).