sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C15H15N4NaO3 — CID 46182338

IUPACsodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)nc2C1.[Na+]
InChIInChI=1S/C15H16N4O3.Na/c1-17-4-5-18-7-9(16-13(18)8-17)6-10-11-2-3-12(15(21)22)19(11)14(10)20;/h3,6-7,11H,2,4-5,8H2,1H3,(H,21,22);/q;+1/p-1/b10-6+;
InChIKeySMQBIRKSEOUEBV-AAGWESIMSA-M
MW322.30 g/mol
LogP-4.04
Rot. Bonds2

About sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 46182338) has the molecular formula C15H15N4NaO3 and a molecular weight of 322.30 g/mol. Its IUPAC name is sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID46182338
Molecular FormulaC15H15N4NaO3
Molecular Weight322.30 g/mol
Exact Mass322.10
IUPAC Namesodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)nc2C1.[Na+]
InChIInChI=1S/C15H16N4O3.Na/c1-17-4-5-18-7-9(16-13(18)8-17)6-10-11-2-3-12(15(21)22)19(11)14(10)20;/h3,6-7,11H,2,4-5,8H2,1H3,(H,21,22);/q;+1/p-1/b10-6+;
InChIKeySMQBIRKSEOUEBV-AAGWESIMSA-M
XLogP-4.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 5-4.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 46182338) is sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)nc2C1.[Na+].
What is the InChIKey of sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is SMQBIRKSEOUEBV-AAGWESIMSA-M. The full InChI is InChI=1S/C15H16N4O3.Na/c1-17-4-5-18-7-9(16-13(18)8-17)6-10-11-2-3-12(15(21)22)19(11)14(10)20;/h3,6-7,11H,2,4-5,8H2,1H3,(H,21,22);/q;+1/p-1/b10-6+;.
What are the key properties of sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 322.30 g/mol, XLogP of -4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6E)-6-[(7-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 46182338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).