9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

C16H16N4O7S — CID 69149495

IUPAC9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)C1c2c(cnn2CCc2ccccc2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H16N4O7S/c21-15(22)14-13-11(8-17-19(13)7-6-10-4-2-1-3-5-10)12-9-18(14)16(23)20(12)27-28(24,25)26/h1-5,8,12,14H,6-7,9H2,(H,21,22)(H,24,25,26)
InChIKeyBEPVDZQINSZNOQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP0.78
Rot. Bonds6

About 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid

9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (PubChem CID 69149495) has the molecular formula C16H16N4O7S and a molecular weight of 408.39 g/mol. Its IUPAC name is 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.

Molecular Properties

Compound Name9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
PubChem CID69149495
Molecular FormulaC16H16N4O7S
Molecular Weight408.39 g/mol
Exact Mass408.07
IUPAC Name9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
SMILESO=C(O)C1c2c(cnn2CCc2ccccc2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H16N4O7S/c21-15(22)14-13-11(8-17-19(13)7-6-10-4-2-1-3-5-10)12-9-18(14)16(23)20(12)27-28(24,25)26/h1-5,8,12,14H,6-7,9H2,(H,21,22)(H,24,25,26)
InChIKeyBEPVDZQINSZNOQ-UHFFFAOYSA-N
XLogP0.78
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The IUPAC name of 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid (CID 69149495) is 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid.
What is the SMILES notation for 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The canonical SMILES for 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is O=C(O)C1c2c(cnn2CCc2ccccc2)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
The InChIKey is BEPVDZQINSZNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O7S/c21-15(22)14-13-11(8-17-19(13)7-6-10-4-2-1-3-5-10)12-9-18(14)16(23)20(12)27-28(24,25)26/h1-5,8,12,14H,6-7,9H2,(H,21,22)(H,24,25,26).
What are the key properties of 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid?
9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid has a molecular weight of 408.39 g/mol, XLogP of 0.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid is sourced from PubChem (CID 69149495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).