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

C21H27N3O3 — CID 126686325

IUPAC(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCCC(C)(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H27N3O3/c1-4-21(2,3)19(26)22-10-11-23-17(13-22)18(25)24(20(23)27)16-12-15(16)14-8-6-5-7-9-14/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyYVVFMKYVYYPGGZ-IKGGRYGDSA-N
MW369.47 g/mol
LogP2.45
Rot. Bonds4

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

(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 126686325) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID126686325
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCCC(C)(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C21H27N3O3/c1-4-21(2,3)19(26)22-10-11-23-17(13-22)18(25)24(20(23)27)16-12-15(16)14-8-6-5-7-9-14/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyYVVFMKYVYYPGGZ-IKGGRYGDSA-N
XLogP2.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.45
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 (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 126686325) is (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CCC(C)(C)C(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is YVVFMKYVYYPGGZ-IKGGRYGDSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-21(2,3)19(26)22-10-11-23-17(13-22)18(25)24(20(23)27)16-12-15(16)14-8-6-5-7-9-14/h5-9,15-17H,4,10-13H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 369.47 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-(2,2-dimethylbutanoyl)-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 126686325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).