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

C18H21N5O7S — CID 135213734

IUPAC[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-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(COc3ccccc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H21N5O7S/c1-20(2)17(24)16-15-14(13-9-22(16)18(25)23(13)30-31(26,27)28)12(19-21(15)3)10-29-11-7-5-4-6-8-11/h4-8,13,16H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyUGSPVJDPXGQGFX-UHFFFAOYSA-N
MW451.46 g/mol
LogP0.66
Rot. Bonds6

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

[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213734) has the molecular formula C18H21N5O7S and a molecular weight of 451.46 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-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-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213734
Molecular FormulaC18H21N5O7S
Molecular Weight451.46 g/mol
Exact Mass451.12
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-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(COc3ccccc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H21N5O7S/c1-20(2)17(24)16-15-14(13-9-22(16)18(25)23(13)30-31(26,27)28)12(19-21(15)3)10-29-11-7-5-4-6-8-11/h4-8,13,16H,9-10H2,1-3H3,(H,26,27,28)
InChIKeyUGSPVJDPXGQGFX-UHFFFAOYSA-N
XLogP0.66
TPSA134.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-9-oxo-3-(phenoxymethyl)-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-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213734) is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-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-9-oxo-3-(phenoxymethyl)-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-9-oxo-3-(phenoxymethyl)-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(COc3ccccc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is UGSPVJDPXGQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O7S/c1-20(2)17(24)16-15-14(13-9-22(16)18(25)23(13)30-31(26,27)28)12(19-21(15)3)10-29-11-7-5-4-6-8-11/h4-8,13,16H,9-10H2,1-3H3,(H,26,27,28).
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 451.46 g/mol, XLogP of 0.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).