sodium (6E)-6-[(7-methoxy-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

C18H15N4NaO4 — CID 46182573

IUPACsodium (6E)-6-[(7-methoxy-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
SMILESCOc1nc2nc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)cn2c2c1CCC2.[Na+]
InChIInChI=1S/C18H16N4O4.Na/c1-26-15-10-3-2-4-12(10)21-8-9(19-18(21)20-15)7-11-13-5-6-14(17(24)25)22(13)16(11)23;/h6-8,13H,2-5H2,1H3,(H,24,25);/q;+1/p-1/b11-7+;
InChIKeyJPICDBSAGXTFND-RVDQCCQOSA-M
MW374.33 g/mol
LogP-3.14
Rot. Bonds3

About sodium (6E)-6-[(7-methoxy-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-methoxy-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 46182573) has the molecular formula C18H15N4NaO4 and a molecular weight of 374.33 g/mol. Its IUPAC name is sodium (6E)-6-[(7-methoxy-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-methoxy-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 CID46182573
Molecular FormulaC18H15N4NaO4
Molecular Weight374.33 g/mol
Exact Mass374.10
IUPAC Namesodium (6E)-6-[(7-methoxy-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
SMILESCOc1nc2nc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)cn2c2c1CCC2.[Na+]
InChIInChI=1S/C18H16N4O4.Na/c1-26-15-10-3-2-4-12(10)21-8-9(19-18(21)20-15)7-11-13-5-6-14(17(24)25)22(13)16(11)23;/h6-8,13H,2-5H2,1H3,(H,24,25);/q;+1/p-1/b11-7+;
InChIKeyJPICDBSAGXTFND-RVDQCCQOSA-M
XLogP-3.14
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.33
LogP ≤ 5-3.14
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-methoxy-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-methoxy-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-methoxy-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 46182573) is sodium (6E)-6-[(7-methoxy-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-methoxy-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-methoxy-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 COc1nc2nc(/C=C3/C(=O)N4C(C(=O)[O-])=CCC34)cn2c2c1CCC2.[Na+].
What is the InChIKey of sodium (6E)-6-[(7-methoxy-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 JPICDBSAGXTFND-RVDQCCQOSA-M. The full InChI is InChI=1S/C18H16N4O4.Na/c1-26-15-10-3-2-4-12(10)21-8-9(19-18(21)20-15)7-11-13-5-6-14(17(24)25)22(13)16(11)23;/h6-8,13H,2-5H2,1H3,(H,24,25);/q;+1/p-1/b11-7+;.
What are the key properties of sodium (6E)-6-[(7-methoxy-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-methoxy-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 374.33 g/mol, XLogP of -3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (6E)-6-[(7-methoxy-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 46182573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).