(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C15H18N6O2 — CID 154818058

IUPAC(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1nc(-c2nccn2[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)cn1C
InChIInChI=1S/C15H18N6O2/c1-9-18-11(8-19(9)2)14-16-3-4-20(14)10-5-12-15(23)17-6-13(22)21(12)7-10/h3-4,8,10,12H,5-7H2,1-2H3,(H,17,23)/t10-,12+/m1/s1
InChIKeyXYGGTHVHMGUBEQ-PWSUYJOCSA-N
MW314.35 g/mol
LogP-0.14
Rot. Bonds2

About (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 154818058) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID154818058
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCc1nc(-c2nccn2[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)cn1C
InChIInChI=1S/C15H18N6O2/c1-9-18-11(8-19(9)2)14-16-3-4-20(14)10-5-12-15(23)17-6-13(22)21(12)7-10/h3-4,8,10,12H,5-7H2,1-2H3,(H,17,23)/t10-,12+/m1/s1
InChIKeyXYGGTHVHMGUBEQ-PWSUYJOCSA-N
XLogP-0.14
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 154818058) is (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is Cc1nc(-c2nccn2[C@@H]2C[C@H]3C(=O)NCC(=O)N3C2)cn1C.
What is the InChIKey of (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is XYGGTHVHMGUBEQ-PWSUYJOCSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-9-18-11(8-19(9)2)14-16-3-4-20(14)10-5-12-15(23)17-6-13(22)21(12)7-10/h3-4,8,10,12H,5-7H2,1-2H3,(H,17,23)/t10-,12+/m1/s1.
What are the key properties of (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 314.35 g/mol, XLogP of -0.14, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-[2-(1,2-dimethylimidazol-4-yl)imidazol-1-yl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 154818058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).