(8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione

C14H18N3O2+ — CID 7682058

IUPAC(8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2C[NH2+]CCN2C1=O
InChIInChI=1S/C14H17N3O2/c1-10(11-5-3-2-4-6-11)17-13(18)12-9-15-7-8-16(12)14(17)19/h2-6,10,12,15H,7-9H2,1H3/p+1/t10-,12+/m1/s1
InChIKeyKFVNJDKKTCMRDK-PWSUYJOCSA-O
MW260.32 g/mol
LogP-0.04
Rot. Bonds2

About (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione

(8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione (PubChem CID 7682058) has the molecular formula C14H18N3O2+ and a molecular weight of 260.32 g/mol. Its IUPAC name is (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione.

Molecular Properties

Compound Name(8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione
PubChem CID7682058
Molecular FormulaC14H18N3O2+
Molecular Weight260.32 g/mol
Exact Mass260.14
IUPAC Name(8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione
SMILESC[C@H](c1ccccc1)N1C(=O)[C@@H]2C[NH2+]CCN2C1=O
InChIInChI=1S/C14H17N3O2/c1-10(11-5-3-2-4-6-11)17-13(18)12-9-15-7-8-16(12)14(17)19/h2-6,10,12,15H,7-9H2,1H3/p+1/t10-,12+/m1/s1
InChIKeyKFVNJDKKTCMRDK-PWSUYJOCSA-O
XLogP-0.04
TPSA57.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(3,3-dimethylbutanoyl)-2-(1-phenylethyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 78524192
4-[(8aS)-1,3-dioxo-2-[(1R)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-4-oxobutanoate
CID 7682068
(8aS)-7-[4-(dimethylamino)benzoyl]-2-[(1S)-1-phenylethyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7663055
2-[(1S)-1-phenylethyl]isoindole-1,3-dione
CID 792943
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
(3R)-3-morpholin-4-yl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7377881
(6R,7aS)-6-methoxy-2-[(1R)-2-methyl-1-phenylpropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 100637780
6-(1-phenylethyl)-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 2900583
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807735
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
1,3-dioxo-2-[(1R)-1-phenylethyl]isoindole-5-carboxylic acid
CID 887935

Frequently Asked Questions

What is the IUPAC name of (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione?
The IUPAC name of (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione (CID 7682058) is (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione.
What is the SMILES notation for (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione?
The canonical SMILES for (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione is C[C@H](c1ccccc1)N1C(=O)[C@@H]2C[NH2+]CCN2C1=O.
What is the InChIKey of (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione?
The InChIKey is KFVNJDKKTCMRDK-PWSUYJOCSA-O. The full InChI is InChI=1S/C14H17N3O2/c1-10(11-5-3-2-4-6-11)17-13(18)12-9-15-7-8-16(12)14(17)19/h2-6,10,12,15H,7-9H2,1H3/p+1/t10-,12+/m1/s1.
What are the key properties of (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione?
(8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione has a molecular weight of 260.32 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-[(1R)-1-phenylethyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyrazin-7-ium-1,3-dione is sourced from PubChem (CID 7682058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).