5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid

C22H20N2O4 — CID 101271902

IUPAC5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2[nH]c(C(=O)O)c3c2C2C=CC3CC2)c2c1C1C=CC2CC1
InChIInChI=1S/C22H20N2O4/c25-21(26)19-15-11-5-1-9(2-6-11)13(15)17(23-19)18-14-10-3-7-12(8-4-10)16(14)20(24-18)22(27)28/h1,3,5,7,9-12,23-24H,2,4,6,8H2,(H,25,26)(H,27,28)
InChIKeyHXKHDBYLWPNXFR-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.47
Rot. Bonds3

About 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid

5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid (PubChem CID 101271902) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid
PubChem CID101271902
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid
SMILESO=C(O)c1[nH]c(-c2[nH]c(C(=O)O)c3c2C2C=CC3CC2)c2c1C1C=CC2CC1
InChIInChI=1S/C22H20N2O4/c25-21(26)19-15-11-5-1-9(2-6-11)13(15)17(23-19)18-14-10-3-7-12(8-4-10)16(14)20(24-18)22(27)28/h1,3,5,7,9-12,23-24H,2,4,6,8H2,(H,25,26)(H,27,28)
InChIKeyHXKHDBYLWPNXFR-UHFFFAOYSA-N
XLogP4.47
TPSA106.18 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid?
The IUPAC name of 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid (CID 101271902) is 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid.
What is the SMILES notation for 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid?
The canonical SMILES for 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid is O=C(O)c1[nH]c(-c2[nH]c(C(=O)O)c3c2C2C=CC3CC2)c2c1C1C=CC2CC1.
What is the InChIKey of 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid?
The InChIKey is HXKHDBYLWPNXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-21(26)19-15-11-5-1-9(2-6-11)13(15)17(23-19)18-14-10-3-7-12(8-4-10)16(14)20(24-18)22(27)28/h1,3,5,7,9-12,23-24H,2,4,6,8H2,(H,25,26)(H,27,28).
What are the key properties of 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid?
5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid has a molecular weight of 376.41 g/mol, XLogP of 4.47, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-carboxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-3-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3-carboxylic acid is sourced from PubChem (CID 101271902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).