ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate

C12H19N3O3 — CID 79092262

IUPACethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCN2C(=O)NCC2C1)C(=O)OCC
InChIInChI=1S/C12H19N3O3/c1-3-18-11(16)9(2)7-14-4-5-15-10(8-14)6-13-12(15)17/h10H,2-8H2,1H3,(H,13,17)
InChIKeyMEEZVWJUKGJMCP-UHFFFAOYSA-N
MW253.30 g/mol
LogP-0.18
Rot. Bonds4

About ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate

ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate (PubChem CID 79092262) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate
PubChem CID79092262
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate
SMILESC=C(CN1CCN2C(=O)NCC2C1)C(=O)OCC
InChIInChI=1S/C12H19N3O3/c1-3-18-11(16)9(2)7-14-4-5-15-10(8-14)6-13-12(15)17/h10H,2-8H2,1H3,(H,13,17)
InChIKeyMEEZVWJUKGJMCP-UHFFFAOYSA-N
XLogP-0.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)methyl]prop-2-enoate
CID 82863870
N-(2-aminoethyl)-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)acetamide
CID 79091242
3-methyl-4-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)but-2-enoic acid
CID 79091888
7-(6-amino-5,5-dimethylhexyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 106708167
7-(4-aminobutanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79091744
7-(3-amino-2,2-dimethylpropanoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one;hydrochloride
CID 119819846
methyl 2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)hexanoate
CID 112697491
2-[4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]phenyl]acetic acid
CID 105346095
7-[(4-hydroxyphenyl)methyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 82974652
7-[1-(aminomethyl)cyclopropanecarbonyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 80598198
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
CID 79091401
2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pentanoic acid
CID 83040994

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate (CID 79092262) is ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate is C=C(CN1CCN2C(=O)NCC2C1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate?
The InChIKey is MEEZVWJUKGJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-18-11(16)9(2)7-14-4-5-15-10(8-14)6-13-12(15)17/h10H,2-8H2,1H3,(H,13,17).
What are the key properties of ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate?
ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate has a molecular weight of 253.30 g/mol, XLogP of -0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]prop-2-enoate is sourced from PubChem (CID 79092262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).