[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

C17H23N9O7S — CID 135213721

IUPAC[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
SMILESCN(C)C(=O)C1c2c(c(C(=O)Nc3cnn(CCN)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H23N9O7S/c1-22(2)16(28)14-13-11(10-8-25(14)17(29)26(10)33-34(30,31)32)12(21-23(13)3)15(27)20-9-6-19-24(7-9)5-4-18/h6-7,10,14H,4-5,8,18H2,1-3H3,(H,20,27)(H,30,31,32)
InChIKeyCVIOUKWEEBUSJM-UHFFFAOYSA-N
MW497.49 g/mol
LogP-1.52
Rot. Bonds7

About [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

[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 (PubChem CID 135213721) has the molecular formula C17H23N9O7S and a molecular weight of 497.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135213721
Molecular FormulaC17H23N9O7S
Molecular Weight497.49 g/mol
Exact Mass497.14
IUPAC Name[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
SMILESCN(C)C(=O)C1c2c(c(C(=O)Nc3cnn(CCN)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H23N9O7S/c1-22(2)16(28)14-13-11(10-8-25(14)17(29)26(10)33-34(30,31)32)12(21-23(13)3)15(27)20-9-6-19-24(7-9)5-4-18/h6-7,10,14H,4-5,8,18H2,1-3H3,(H,20,27)(H,30,31,32)
InChIKeyCVIOUKWEEBUSJM-UHFFFAOYSA-N
XLogP-1.52
TPSA198.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)C(=O)C1c2c(c(C(=O)Nc3cnn(CCN)c3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [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?
The InChIKey is CVIOUKWEEBUSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N9O7S/c1-22(2)16(28)14-13-11(10-8-25(14)17(29)26(10)33-34(30,31)32)12(21-23(13)3)15(27)20-9-6-19-24(7-9)5-4-18/h6-7,10,14H,4-5,8,18H2,1-3H3,(H,20,27)(H,30,31,32).
What are the key properties of [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?
[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 has a molecular weight of 497.49 g/mol, XLogP of -1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135213721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).