5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid

C18H20N6O9S — CID 135213846

IUPAC5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid
SMILESCN(C)C(=O)C1c2c(c(COc3ccc(C(=O)O)nc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H20N6O9S/c1-21(2)16(25)15-14-13(12-7-23(15)18(28)24(12)33-34(29,30)31)11(20-22(14)3)8-32-9-4-5-10(17(26)27)19-6-9/h4-6,12,15H,7-8H2,1-3H3,(H,26,27)(H,29,30,31)
InChIKeyVNYIRMCNQXDDDY-UHFFFAOYSA-N
MW496.46 g/mol
LogP-0.25
Rot. Bonds7

About 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid

5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid (PubChem CID 135213846) has the molecular formula C18H20N6O9S and a molecular weight of 496.46 g/mol. Its IUPAC name is 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid
PubChem CID135213846
Molecular FormulaC18H20N6O9S
Molecular Weight496.46 g/mol
Exact Mass496.10
IUPAC Name5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid
SMILESCN(C)C(=O)C1c2c(c(COc3ccc(C(=O)O)nc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H20N6O9S/c1-21(2)16(25)15-14-13(12-7-23(15)18(28)24(12)33-34(29,30)31)11(20-22(14)3)8-32-9-4-5-10(17(26)27)19-6-9/h4-6,12,15H,7-8H2,1-3H3,(H,26,27)(H,29,30,31)
InChIKeyVNYIRMCNQXDDDY-UHFFFAOYSA-N
XLogP-0.25
TPSA184.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.46
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid (CID 135213846) is 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid is CN(C)C(=O)C1c2c(c(COc3ccc(C(=O)O)nc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid?
The InChIKey is VNYIRMCNQXDDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O9S/c1-21(2)16(25)15-14-13(12-7-23(15)18(28)24(12)33-34(29,30)31)11(20-22(14)3)8-32-9-4-5-10(17(26)27)19-6-9/h4-6,12,15H,7-8H2,1-3H3,(H,26,27)(H,29,30,31).
What are the key properties of 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid?
5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid has a molecular weight of 496.46 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 135213846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).