sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate

C14H11N4NaO5 — CID 23699497

IUPACsodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CC(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C14H12N4O5.Na/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18;/h3-6H,2,7H2,1H3,(H,19,20);/q;+1/p-1
InChIKeySXYJEJJNZKQIDZ-UHFFFAOYSA-M
MW338.26 g/mol
LogP-4.03
Rot. Bonds4

About sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate

sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate (PubChem CID 23699497) has the molecular formula C14H11N4NaO5 and a molecular weight of 338.26 g/mol. Its IUPAC name is sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate.

Molecular Properties

Compound Namesodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate
PubChem CID23699497
Molecular FormulaC14H11N4NaO5
Molecular Weight338.26 g/mol
Exact Mass338.06
IUPAC Namesodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate
SMILESCCOC(=O)c1cnn2c1ncc1c(=O)n(CC(=O)[O-])ccc12.[Na+]
InChIInChI=1S/C14H12N4O5.Na/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18;/h3-6H,2,7H2,1H3,(H,19,20);/q;+1/p-1
InChIKeySXYJEJJNZKQIDZ-UHFFFAOYSA-M
XLogP-4.03
TPSA118.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
The IUPAC name of sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate (CID 23699497) is sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate.
What is the SMILES notation for sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
The canonical SMILES for sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate is CCOC(=O)c1cnn2c1ncc1c(=O)n(CC(=O)[O-])ccc12.[Na+].
What is the InChIKey of sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
The InChIKey is SXYJEJJNZKQIDZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H12N4O5.Na/c1-2-23-14(22)9-6-16-18-10-3-4-17(7-11(19)20)13(21)8(10)5-15-12(9)18;/h3-6H,2,7H2,1H3,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate?
sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate has a molecular weight of 338.26 g/mol, XLogP of -4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(5-ethoxycarbonyl-10-oxo-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-11-yl)acetate is sourced from PubChem (CID 23699497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).