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

C17H22N8O7S — CID 135213719

IUPAC[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)Nc3cc[n+](C)n3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H22N8O7S/c1-20(2)16(27)14-13-11(9-8-24(14)17(28)25(9)32-33(29,30)31)12(19-22(13)4)15(26)18-10-6-7-21(3)23(10)5/h6-7,9,14H,8H2,1-5H3,(H,29,30,31)
InChIKeyNHDCHWNOWVRGJE-UHFFFAOYSA-N
MW482.48 g/mol
LogP-1.85
Rot. Bonds5

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

[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (PubChem CID 135213719) has the molecular formula C17H22N8O7S and a molecular weight of 482.48 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.

Molecular Properties

Compound Name[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
PubChem CID135213719
Molecular FormulaC17H22N8O7S
Molecular Weight482.48 g/mol
Exact Mass482.13
IUPAC Name[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)Nc3cc[n+](C)n3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-]
InChIInChI=1S/C17H22N8O7S/c1-20(2)16(27)14-13-11(9-8-24(14)17(28)25(9)32-33(29,30)31)12(19-22(13)4)15(26)18-10-6-7-21(3)23(10)5/h6-7,9,14H,8H2,1-5H3,(H,29,30,31)
InChIKeyNHDCHWNOWVRGJE-UHFFFAOYSA-N
XLogP-1.85
TPSA166.02 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 ≤ 5-1.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(1R,7S)-7-N,7-N,5-trimethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-10-prop-2-enoxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
CID 135213537
[3-[(5-Amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213610
[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
[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
[7-(Dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-2-ium-4-yl)methylcarbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213617
[7-(Dimethylcarbamoyl)-5-methyl-3-[(1-methylpyrazol-4-yl)methylcarbamoyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213705
[3-[[4-(2-Aminoethylcarbamoyl)triazol-1-yl]methyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213716
[3-[[1-(2-Aminoethyl)pyrazol-4-yl]carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213721
[3-[(5-Amino-1,2-dimethylpyrazol-2-ium-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135213722
10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
CID 142400171
[(7S)-7-(dimethylcarbamoyl)-5-methyl-3-[(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 173769226
N-(1-{1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2,2-dimethylpropanamide
CID 42595653

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The IUPAC name of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate (CID 135213719) is [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate.
What is the SMILES notation for [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The canonical SMILES for [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is CN(C)C(=O)C1c2c(c(C(=O)Nc3cc[n+](C)n3C)nn2C)C2CN1C(=O)N2OS(=O)(=O)[O-].
What is the InChIKey of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
The InChIKey is NHDCHWNOWVRGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O7S/c1-20(2)16(27)14-13-11(9-8-24(14)17(28)25(9)32-33(29,30)31)12(19-22(13)4)15(26)18-10-6-7-21(3)23(10)5/h6-7,9,14H,8H2,1-5H3,(H,29,30,31).
What are the key properties of [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate?
[7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate has a molecular weight of 482.48 g/mol, XLogP of -1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-3-[(1,2-dimethylpyrazol-1-ium-3-yl)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate is sourced from PubChem (CID 135213719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).