[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

C17H24N10O7S — CID 135213716

IUPAC[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
SMILESCN(C)C(=O)C1c2c(c(Cn3cc(C(=O)NCCN)nn3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H24N10O7S/c1-23(2)16(29)14-13-12(11-8-26(14)17(30)27(11)34-35(31,32)33)9(21-24(13)3)6-25-7-10(20-22-25)15(28)19-5-4-18/h7,11,14H,4-6,8,18H2,1-3H3,(H,19,28)(H,31,32,33)
InChIKeyXAKZHLPOWMVHNJ-UHFFFAOYSA-N
MW512.51 g/mol
LogP-2.60
Rot. Bonds8

About [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

[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 (PubChem CID 135213716) has the molecular formula C17H24N10O7S and a molecular weight of 512.51 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID135213716
Molecular FormulaC17H24N10O7S
Molecular Weight512.51 g/mol
Exact Mass512.16
IUPAC Name[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
SMILESCN(C)C(=O)C1c2c(c(Cn3cc(C(=O)NCCN)nn3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H24N10O7S/c1-23(2)16(29)14-13-12(11-8-26(14)17(30)27(11)34-35(31,32)33)9(21-24(13)3)6-25-7-10(20-22-25)15(28)19-5-4-18/h7,11,14H,4-6,8,18H2,1-3H3,(H,19,28)(H,31,32,33)
InChIKeyXAKZHLPOWMVHNJ-UHFFFAOYSA-N
XLogP-2.60
TPSA211.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.51
LogP ≤ 5-2.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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-[[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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)C(=O)C1c2c(c(Cn3cc(C(=O)NCCN)nn3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [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?
The InChIKey is XAKZHLPOWMVHNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N10O7S/c1-23(2)16(29)14-13-12(11-8-26(14)17(30)27(11)34-35(31,32)33)9(21-24(13)3)6-25-7-10(20-22-25)15(28)19-5-4-18/h7,11,14H,4-6,8,18H2,1-3H3,(H,19,28)(H,31,32,33).
What are the key properties of [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?
[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 has a molecular weight of 512.51 g/mol, XLogP of -2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 135213716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).