(8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C12H19N3O4 — CID 7161695

IUPAC(8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCOCC(=O)N1CCN2C(=O)N(C(C)C)C(=O)[C@H]2C1
InChIInChI=1S/C12H19N3O4/c1-8(2)15-11(17)9-6-13(10(16)7-19-3)4-5-14(9)12(15)18/h8-9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyKSBQPIQQRRLXEO-SECBINFHSA-N
MW269.30 g/mol
LogP-0.48
Rot. Bonds3

About (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 7161695) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID7161695
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCOCC(=O)N1CCN2C(=O)N(C(C)C)C(=O)[C@H]2C1
InChIInChI=1S/C12H19N3O4/c1-8(2)15-11(17)9-6-13(10(16)7-19-3)4-5-14(9)12(15)18/h8-9H,4-7H2,1-3H3/t9-/m1/s1
InChIKeyKSBQPIQQRRLXEO-SECBINFHSA-N
XLogP-0.48
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 7161695) is (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is COCC(=O)N1CCN2C(=O)N(C(C)C)C(=O)[C@H]2C1.
What is the InChIKey of (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is KSBQPIQQRRLXEO-SECBINFHSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8(2)15-11(17)9-6-13(10(16)7-19-3)4-5-14(9)12(15)18/h8-9H,4-7H2,1-3H3/t9-/m1/s1.
What are the key properties of (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 269.30 g/mol, XLogP of -0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR)-7-(2-methoxyacetyl)-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 7161695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).