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

C16H20N8O7S — CID 135213613

IUPAC[7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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)Nc3ccnn3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H20N8O7S/c1-20(2)15(26)13-12-10(8-7-23(13)16(27)24(8)31-32(28,29)30)11(19-22(12)4)14(25)18-9-5-6-17-21(9)3/h5-6,8,13H,7H2,1-4H3,(H,18,25)(H,28,29,30)
InChIKeyNAQDGOYJEBRHRK-UHFFFAOYSA-N
MW468.45 g/mol
LogP-0.94
Rot. Bonds5

About [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-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 135213613) has the molecular formula C16H20N8O7S and a molecular weight of 468.45 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213613
Molecular FormulaC16H20N8O7S
Molecular Weight468.45 g/mol
Exact Mass468.12
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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)Nc3ccnn3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H20N8O7S/c1-20(2)15(26)13-12-10(8-7-23(13)16(27)24(8)31-32(28,29)30)11(19-22(12)4)14(25)18-9-5-6-17-21(9)3/h5-6,8,13H,7H2,1-4H3,(H,18,25)(H,28,29,30)
InChIKeyNAQDGOYJEBRHRK-UHFFFAOYSA-N
XLogP-0.94
TPSA172.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 5-0.94
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 [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-yl)carbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213613) is [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-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)Nc3ccnn3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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 NAQDGOYJEBRHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N8O7S/c1-20(2)15(26)13-12-10(8-7-23(13)16(27)24(8)31-32(28,29)30)11(19-22(12)4)14(25)18-9-5-6-17-21(9)3/h5-6,8,13H,7H2,1-4H3,(H,18,25)(H,28,29,30).
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-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 468.45 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-5-methyl-3-[(2-methylpyrazol-3-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 135213613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).