4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate

C18H20N3O5- — CID 7682068

IUPAC4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CCC(=O)[O-])CCN2C1=O
InChIInChI=1S/C18H21N3O5/c1-12(13-5-3-2-4-6-13)21-17(25)14-11-19(9-10-20(14)18(21)26)15(22)7-8-16(23)24/h2-6,12,14H,7-11H2,1H3,(H,23,24)/p-1/t12-,14+/m1/s1
InChIKeyWKPXGOXJAWYGCT-OCCSQVGLSA-M
MW358.37 g/mol
LogP-0.25
Rot. Bonds5

About 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate

4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate (PubChem CID 7682068) has the molecular formula C18H20N3O5- and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate
PubChem CID7682068
Molecular FormulaC18H20N3O5-
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CCC(=O)[O-])CCN2C1=O
InChIInChI=1S/C18H21N3O5/c1-12(13-5-3-2-4-6-13)21-17(25)14-11-19(9-10-20(14)18(21)26)15(22)7-8-16(23)24/h2-6,12,14H,7-11H2,1H3,(H,23,24)/p-1/t12-,14+/m1/s1
InChIKeyWKPXGOXJAWYGCT-OCCSQVGLSA-M
XLogP-0.25
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate?
The IUPAC name of 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate (CID 7682068) is 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate.
What is the SMILES notation for 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate?
The canonical SMILES for 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate is C[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CCC(=O)[O-])CCN2C1=O.
What is the InChIKey of 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate?
The InChIKey is WKPXGOXJAWYGCT-OCCSQVGLSA-M. The full InChI is InChI=1S/C18H21N3O5/c1-12(13-5-3-2-4-6-13)21-17(25)14-11-19(9-10-20(14)18(21)26)15(22)7-8-16(23)24/h2-6,12,14H,7-11H2,1H3,(H,23,24)/p-1/t12-,14+/m1/s1.
What are the key properties of 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate?
4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate has a molecular weight of 358.37 g/mol, XLogP of -0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate is sourced from PubChem (CID 7682068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).