(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C12H18N4O3 — CID 7675129

IUPAC(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)CNC)CCN2C1=O
InChIInChI=1S/C12H18N4O3/c1-3-4-16-11(18)9-8-14(10(17)7-13-2)5-6-15(9)12(16)19/h3,9,13H,1,4-8H2,2H3/t9-/m0/s1
InChIKeyXEKDGWGJGASRLM-VIFPVBQESA-N
MW266.30 g/mol
LogP-1.13
Rot. Bonds4

About (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 7675129) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID7675129
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)CNC)CCN2C1=O
InChIInChI=1S/C12H18N4O3/c1-3-4-16-11(18)9-8-14(10(17)7-13-2)5-6-15(9)12(16)19/h3,9,13H,1,4-8H2,2H3/t9-/m0/s1
InChIKeyXEKDGWGJGASRLM-VIFPVBQESA-N
XLogP-1.13
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-1.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 7675129) is (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is C=CCN1C(=O)[C@@H]2CN(C(=O)CNC)CCN2C1=O.
What is the InChIKey of (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is XEKDGWGJGASRLM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O3/c1-3-4-16-11(18)9-8-14(10(17)7-13-2)5-6-15(9)12(16)19/h3,9,13H,1,4-8H2,2H3/t9-/m0/s1.
What are the key properties of (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
(8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 266.30 g/mol, XLogP of -1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-7-[2-(methylamino)acetyl]-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 7675129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).