[3-[(4-carbamoylphenoxy)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

C19H22N6O8S — CID 135213663

IUPAC[3-[(4-carbamoylphenoxy)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(COc3ccc(C(N)=O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C19H22N6O8S/c1-22(2)18(27)16-15-14(13-8-24(16)19(28)25(13)33-34(29,30)31)12(21-23(15)3)9-32-11-6-4-10(5-7-11)17(20)26/h4-7,13,16H,8-9H2,1-3H3,(H2,20,26)(H,29,30,31)
InChIKeySZUBYWXDVBRBGE-UHFFFAOYSA-N
MW494.49 g/mol
LogP-0.25
Rot. Bonds7

About [3-[(4-carbamoylphenoxy)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-carbamoylphenoxy)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 135213663) has the molecular formula C19H22N6O8S and a molecular weight of 494.49 g/mol. Its IUPAC name is [3-[(4-carbamoylphenoxy)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-carbamoylphenoxy)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 CID135213663
Molecular FormulaC19H22N6O8S
Molecular Weight494.49 g/mol
Exact Mass494.12
IUPAC Name[3-[(4-carbamoylphenoxy)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(COc3ccc(C(N)=O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C19H22N6O8S/c1-22(2)18(27)16-15-14(13-8-24(16)19(28)25(13)33-34(29,30)31)12(21-23(15)3)9-32-11-6-4-10(5-7-11)17(20)26/h4-7,13,16H,8-9H2,1-3H3,(H2,20,26)(H,29,30,31)
InChIKeySZUBYWXDVBRBGE-UHFFFAOYSA-N
XLogP-0.25
TPSA177.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-carbamoylphenoxy)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-carbamoylphenoxy)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 135213663) is [3-[(4-carbamoylphenoxy)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-carbamoylphenoxy)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-carbamoylphenoxy)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(COc3ccc(C(N)=O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [3-[(4-carbamoylphenoxy)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 SZUBYWXDVBRBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O8S/c1-22(2)18(27)16-15-14(13-8-24(16)19(28)25(13)33-34(29,30)31)12(21-23(15)3)9-32-11-6-4-10(5-7-11)17(20)26/h4-7,13,16H,8-9H2,1-3H3,(H2,20,26)(H,29,30,31).
What are the key properties of [3-[(4-carbamoylphenoxy)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-carbamoylphenoxy)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 494.49 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-carbamoylphenoxy)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 135213663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).