[7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C17H22N8O7S — CID 135213611

IUPAC[7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)N(C)c3cnn(C)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H22N8O7S/c1-20(2)16(27)14-13-11(10-8-24(14)17(28)25(10)32-33(29,30)31)12(19-23(13)5)15(26)22(4)9-6-18-21(3)7-9/h6-7,10,14H,8H2,1-5H3,(H,29,30,31)
InChIKeyNISCDNDBSIRQRJ-UHFFFAOYSA-N
MW482.48 g/mol
LogP-0.91
Rot. Bonds5

About [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213611) has the molecular formula C17H22N8O7S and a molecular weight of 482.48 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213611
Molecular FormulaC17H22N8O7S
Molecular Weight482.48 g/mol
Exact Mass482.13
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)N(C)c3cnn(C)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H22N8O7S/c1-20(2)16(27)14-13-11(10-8-24(14)17(28)25(10)32-33(29,30)31)12(19-23(13)5)15(26)22(4)9-6-18-21(3)7-9/h6-7,10,14H,8H2,1-5H3,(H,29,30,31)
InChIKeyNISCDNDBSIRQRJ-UHFFFAOYSA-N
XLogP-0.91
TPSA163.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 5-0.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213611) is [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CN(C)C(=O)C1c2c(c(C(=O)N(C)c3cnn(C)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is NISCDNDBSIRQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O7S/c1-20(2)16(27)14-13-11(10-8-24(14)17(28)25(10)32-33(29,30)31)12(19-23(13)5)15(26)22(4)9-6-18-21(3)7-9/h6-7,10,14H,8H2,1-5H3,(H,29,30,31).
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 482.48 g/mol, XLogP of -0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-5-methyl-3-[methyl-(1-methylpyrazol-4-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).