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

C20H27N3O3 — CID 7682060

IUPAC(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(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/t14-,16+/m1/s1
InChIKeyHNVXUCMOFCQJRD-ZBFHGGJFSA-N
MW357.45 g/mol
LogP2.66
Rot. Bonds3

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

(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 7682060) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID7682060
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(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/t14-,16+/m1/s1
InChIKeyHNVXUCMOFCQJRD-ZBFHGGJFSA-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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Related Compounds

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(10aS)-2-[3-[benzyl(methyl)amino]propyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
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3-(4-Methylpiperazin-1-yl)-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 3842538
1,3,8-Triazaspiro(4.5)decane-2,4-dione, 8-(phenylmethyl)-
CID 98811
5-[2-(4-Benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-dimethylimidazolidine-2,4-dione
CID 2954380
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CID 11558686
(10aS)-2-[2-[methyl(4-phenylbutyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 11610835
(10aS)-2-[2-[methyl(5-phenylpentyl)amino]ethyl]-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 11697109
(10aR)-2-(2-piperidin-1-ylethyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
CID 44403183
(10aS)-2-(3-piperidin-1-ylpropyl)-10,10a-dihydro-5H-imidazo[1,5-b]isoquinoline-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 7682060) is (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is C[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CC(C)(C)C)CCN2C1=O.
What is the InChIKey of (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is HNVXUCMOFCQJRD-ZBFHGGJFSA-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/t14-,16+/m1/s1.
What are the key properties of (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-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 (8aS)-7-(3,3-dimethylbutanoyl)-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 7682060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).