methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate

C17H21N3O4 — CID 75368513

IUPACmethyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCN2C(=O)N(Cc3ccc(C)cc3)C[C@H]2C1
InChIInChI=1S/C17H21N3O4/c1-12-3-5-13(6-4-12)9-19-11-14-10-18(15(21)16(22)24-2)7-8-20(14)17(19)23/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyRZYUKBFHYPIFDQ-CQSZACIVSA-N
MW331.37 g/mol
LogP0.62
Rot. Bonds2

About methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate

methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate (PubChem CID 75368513) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate
PubChem CID75368513
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate
SMILESCOC(=O)C(=O)N1CCN2C(=O)N(Cc3ccc(C)cc3)C[C@H]2C1
InChIInChI=1S/C17H21N3O4/c1-12-3-5-13(6-4-12)9-19-11-14-10-18(15(21)16(22)24-2)7-8-20(14)17(19)23/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1
InChIKeyRZYUKBFHYPIFDQ-CQSZACIVSA-N
XLogP0.62
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate (CID 75368513) is methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate is COC(=O)C(=O)N1CCN2C(=O)N(Cc3ccc(C)cc3)C[C@H]2C1.
What is the InChIKey of methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate?
The InChIKey is RZYUKBFHYPIFDQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-12-3-5-13(6-4-12)9-19-11-14-10-18(15(21)16(22)24-2)7-8-20(14)17(19)23/h3-6,14H,7-11H2,1-2H3/t14-/m1/s1.
What are the key properties of methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate?
methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate has a molecular weight of 331.37 g/mol, XLogP of 0.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8aR)-2-[(4-methylphenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-2-oxoacetate is sourced from PubChem (CID 75368513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).