sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C19H17N4NaO4 — CID 46182620

IUPACsodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOc1nc2nc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)cn2c2c1CCC2.[Na+]
InChIInChI=1S/C19H18N4O4.Na/c1-2-27-16-11-4-3-5-13(11)22-9-10(20-19(22)21-16)8-12-14-6-7-15(18(25)26)23(14)17(12)24;/h7-9,14H,2-6H2,1H3,(H,25,26);/q;+1/p-1/b12-8+;
InChIKeyGSSUZXQUGVTXHN-MXZHIVQLSA-M
MW388.36 g/mol
LogP-2.75
Rot. Bonds4

About sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 46182620) has the molecular formula C19H17N4NaO4 and a molecular weight of 388.36 g/mol. Its IUPAC name is sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namesodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID46182620
Molecular FormulaC19H17N4NaO4
Molecular Weight388.36 g/mol
Exact Mass388.11
IUPAC Namesodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESCCOc1nc2nc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)cn2c2c1CCC2.[Na+]
InChIInChI=1S/C19H18N4O4.Na/c1-2-27-16-11-4-3-5-13(11)22-9-10(20-19(22)21-16)8-12-14-6-7-15(18(25)26)23(14)17(12)24;/h7-9,14H,2-6H2,1H3,(H,25,26);/q;+1/p-1/b12-8+;
InChIKeyGSSUZXQUGVTXHN-MXZHIVQLSA-M
XLogP-2.75
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 5-2.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-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-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 46182620) is sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is CCOc1nc2nc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)cn2c2c1CCC2.[Na+].
What is the InChIKey of sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is GSSUZXQUGVTXHN-MXZHIVQLSA-M. The full InChI is InChI=1S/C19H18N4O4.Na/c1-2-27-16-11-4-3-5-13(11)22-9-10(20-19(22)21-16)8-12-14-6-7-15(18(25)26)23(14)17(12)24;/h7-9,14H,2-6H2,1H3,(H,25,26);/q;+1/p-1/b12-8+;.
What are the key properties of sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 388.36 g/mol, XLogP of -2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6E)-6-[(7-ethoxy-1,8,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 46182620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).