(6Z)-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-carboxylic acid

C19H18N4O4 — CID 68554472

IUPAC(6Z)-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-carboxylic acid
SMILESCCOc1nc2nc(/C=C3\C(=O)N4C(C(=O)O)=CCC34)cn2c2c1CCC2
InChIInChI=1S/C19H18N4O4/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)/b12-8-
InChIKeyGIXKAQHTICENER-WQLSENKSSA-N
MW366.38 g/mol
LogP1.58
Rot. Bonds4

About (6Z)-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-carboxylic acid

(6Z)-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-carboxylic acid (PubChem CID 68554472) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is (6Z)-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-carboxylic acid.

Molecular Properties

Compound Name(6Z)-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-carboxylic acid
PubChem CID68554472
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name(6Z)-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-carboxylic acid
SMILESCCOc1nc2nc(/C=C3\C(=O)N4C(C(=O)O)=CCC34)cn2c2c1CCC2
InChIInChI=1S/C19H18N4O4/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)/b12-8-
InChIKeyGIXKAQHTICENER-WQLSENKSSA-N
XLogP1.58
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (6Z)-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-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z)-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-carboxylic acid?
The IUPAC name of (6Z)-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-carboxylic acid (CID 68554472) is (6Z)-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-carboxylic acid.
What is the SMILES notation for (6Z)-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-carboxylic acid?
The canonical SMILES for (6Z)-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-carboxylic acid is CCOc1nc2nc(/C=C3\C(=O)N4C(C(=O)O)=CCC34)cn2c2c1CCC2.
What is the InChIKey of (6Z)-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-carboxylic acid?
The InChIKey is GIXKAQHTICENER-WQLSENKSSA-N. The full InChI is InChI=1S/C19H18N4O4/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)/b12-8-.
What are the key properties of (6Z)-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-carboxylic acid?
(6Z)-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-carboxylic acid has a molecular weight of 366.38 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-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-carboxylic acid is sourced from PubChem (CID 68554472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).