7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C20H27N3O3 — CID 78524192

IUPAC7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)C2CN(C(=O)CC(C)(C)C)CCN2C1=O
InChIInChI=1S/C20H27N3O3/c1-14(15-8-6-5-7-9-15)23-18(25)16-13-21(10-11-22(16)19(23)26)17(24)12-20(2,3)4/h5-9,14,16H,10-13H2,1-4H3
InChIKeyHNVXUCMOFCQJRD-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.66
Rot. Bonds3

About 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 78524192) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID78524192
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(c1ccccc1)N1C(=O)C2CN(C(=O)CC(C)(C)C)CCN2C1=O
InChIInChI=1S/C20H27N3O3/c1-14(15-8-6-5-7-9-15)23-18(25)16-13-21(10-11-22(16)19(23)26)17(24)12-20(2,3)4/h5-9,14,16H,10-13H2,1-4H3
InChIKeyHNVXUCMOFCQJRD-UHFFFAOYSA-N
XLogP2.66
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 78524192) is 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CC(c1ccccc1)N1C(=O)C2CN(C(=O)CC(C)(C)C)CCN2C1=O.
What is the InChIKey of 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is HNVXUCMOFCQJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-14(15-8-6-5-7-9-15)23-18(25)16-13-21(10-11-22(16)19(23)26)17(24)12-20(2,3)4/h5-9,14,16H,10-13H2,1-4H3.
What are the key properties of 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 357.45 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 78524192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).