4-[[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]benzoic acid

C19H21N5O9S — CID 135213836

IUPAC4-[[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]benzoic acid
SMILESCN(C)C(=O)C1c2c(c(COc3ccc(C(=O)O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C19H21N5O9S/c1-21(2)17(25)16-15-14(13-8-23(16)19(28)24(13)33-34(29,30)31)12(20-22(15)3)9-32-11-6-4-10(5-7-11)18(26)27/h4-7,13,16H,8-9H2,1-3H3,(H,26,27)(H,29,30,31)
InChIKeyVIKJMZDEGZWEIS-UHFFFAOYSA-N
MW495.47 g/mol
LogP0.35
Rot. Bonds7

About 4-[[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]benzoic acid

4-[[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]benzoic acid (PubChem CID 135213836) has the molecular formula C19H21N5O9S and a molecular weight of 495.47 g/mol. Its IUPAC name is 4-[[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]benzoic acid.

Molecular Properties

Compound Name4-[[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]benzoic acid
PubChem CID135213836
Molecular FormulaC19H21N5O9S
Molecular Weight495.47 g/mol
Exact Mass495.11
IUPAC Name4-[[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]benzoic acid
SMILESCN(C)C(=O)C1c2c(c(COc3ccc(C(=O)O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C19H21N5O9S/c1-21(2)17(25)16-15-14(13-8-23(16)19(28)24(13)33-34(29,30)31)12(20-22(15)3)9-32-11-6-4-10(5-7-11)18(26)27/h4-7,13,16H,8-9H2,1-3H3,(H,26,27)(H,29,30,31)
InChIKeyVIKJMZDEGZWEIS-UHFFFAOYSA-N
XLogP0.35
TPSA171.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 4-[[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]benzoic acid?
The IUPAC name of 4-[[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]benzoic acid (CID 135213836) is 4-[[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]benzoic acid.
What is the SMILES notation for 4-[[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]benzoic acid?
The canonical SMILES for 4-[[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]benzoic acid is CN(C)C(=O)C1c2c(c(COc3ccc(C(=O)O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of 4-[[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]benzoic acid?
The InChIKey is VIKJMZDEGZWEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O9S/c1-21(2)17(25)16-15-14(13-8-23(16)19(28)24(13)33-34(29,30)31)12(20-22(15)3)9-32-11-6-4-10(5-7-11)18(26)27/h4-7,13,16H,8-9H2,1-3H3,(H,26,27)(H,29,30,31).
What are the key properties of 4-[[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]benzoic acid?
4-[[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]benzoic acid has a molecular weight of 495.47 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[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]benzoic acid is sourced from PubChem (CID 135213836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).