[2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium

C12H19N4O3+ — CID 7675128

IUPAC[2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)C[NH2+]C)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/p+1/t9-/m0/s1
InChIKeyXEKDGWGJGASRLM-VIFPVBQESA-O
MW267.31 g/mol
LogP-2.16
Rot. Bonds4

About [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium

[2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium (PubChem CID 7675128) has the molecular formula C12H19N4O3+ and a molecular weight of 267.31 g/mol. Its IUPAC name is [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium
PubChem CID7675128
Molecular FormulaC12H19N4O3+
Molecular Weight267.31 g/mol
Exact Mass267.15
IUPAC Name[2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium
SMILESC=CCN1C(=O)[C@@H]2CN(C(=O)C[NH2+]C)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/p+1/t9-/m0/s1
InChIKeyXEKDGWGJGASRLM-VIFPVBQESA-O
XLogP-2.16
TPSA77.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 5-2.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

(8aR)-1,3-dioxo-N,2-di(propan-2-yl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 7161700
1-Butyl-3-ethyl-8-hydroxy-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 4072727
1,3,7-Trimethylhexahydro-1h-purine-2,6-dione
CID 220494
CID 20977989
CID 20977989
3-[2-[(2S,5S)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-2-oxoethyl]-1-methylimidazolidine-2,4-dione
CID 164631824
1,7,9-trimethyl-4,5-dihydro-3H-purine-2,6,8-trione
CID 129638166
1,3,7-trimethyl-5,9-dihydro-4H-purine-2,6,8-trione
CID 134687411
N-ethyl-4-prop-2-enyl-2-(pyrrolidine-1-carbonyl)piperazine-1-carboxamide
CID 24730450
7-ethyl-4,5,8,9-tetrahydro-3H-purine-2,6-dione
CID 17885069
9-Ethyl-1,3-dimethyl-4,5,7,8-tetrahydropurine-2,6-dione
CID 60080735
2-(3,7-Dimethyl-2,6-dioxo-4,5,8,9-tetrahydropurin-1-yl)acetamide
CID 69618600
2-Ethyl-octahydroimidazolidino[1,5-a]piperazine-1,3-dione
CID 71755553

Frequently Asked Questions

What is the IUPAC name of [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium (CID 7675128) is [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium is C=CCN1C(=O)[C@@H]2CN(C(=O)C[NH2+]C)CCN2C1=O.
What is the InChIKey of [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium?
The InChIKey is XEKDGWGJGASRLM-VIFPVBQESA-O. 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/p+1/t9-/m0/s1.
What are the key properties of [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium?
[2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium has a molecular weight of 267.31 g/mol, XLogP of -2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(8aS)-1,3-dioxo-2-prop-2-enyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]-methylazanium is sourced from PubChem (CID 7675128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).