8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C15H19N3O3 — CID 3609425

IUPAC8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(CC2NC(=O)C3C(N)CCN3C2=O)cc1
InChIInChI=1S/C15H19N3O3/c1-21-10-4-2-9(3-5-10)8-12-15(20)18-7-6-11(16)13(18)14(19)17-12/h2-5,11-13H,6-8,16H2,1H3,(H,17,19)
InChIKeyQIPDCLRANDAJOY-UHFFFAOYSA-N
MW289.33 g/mol
LogP-0.34
Rot. Bonds3

About 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 3609425) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID3609425
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCOc1ccc(CC2NC(=O)C3C(N)CCN3C2=O)cc1
InChIInChI=1S/C15H19N3O3/c1-21-10-4-2-9(3-5-10)8-12-15(20)18-7-6-11(16)13(18)14(19)17-12/h2-5,11-13H,6-8,16H2,1H3,(H,17,19)
InChIKeyQIPDCLRANDAJOY-UHFFFAOYSA-N
XLogP-0.34
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 3609425) is 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is COc1ccc(CC2NC(=O)C3C(N)CCN3C2=O)cc1.
What is the InChIKey of 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is QIPDCLRANDAJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-10-4-2-9(3-5-10)8-12-15(20)18-7-6-11(16)13(18)14(19)17-12/h2-5,11-13H,6-8,16H2,1H3,(H,17,19).
What are the key properties of 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 289.33 g/mol, XLogP of -0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 3609425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).