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

C18H21N7O7S — CID 135213845

IUPAC[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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)NCc3cccnc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H21N7O7S/c1-22(2)17(27)15-14-12(11-9-24(15)18(28)25(11)32-33(29,30)31)13(21-23(14)3)16(26)20-8-10-5-4-6-19-7-10/h4-7,11,15H,8-9H2,1-3H3,(H,20,26)(H,29,30,31)
InChIKeyISNGSDXMYDZFAB-UHFFFAOYSA-N
MW479.48 g/mol
LogP-0.60
Rot. Bonds6

About [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213845) has the molecular formula C18H21N7O7S and a molecular weight of 479.48 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213845
Molecular FormulaC18H21N7O7S
Molecular Weight479.48 g/mol
Exact Mass479.12
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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)NCc3cccnc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H21N7O7S/c1-22(2)17(27)15-14-12(11-9-24(15)18(28)25(11)32-33(29,30)31)13(21-23(14)3)16(26)20-8-10-5-4-6-19-7-10/h4-7,11,15H,8-9H2,1-3H3,(H,20,26)(H,29,30,31)
InChIKeyISNGSDXMYDZFAB-UHFFFAOYSA-N
XLogP-0.60
TPSA167.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.48
LogP ≤ 5-0.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

10-hydroxysulfanyloxy-7-N,7-N,5-trimethyl-9-oxo-3-N-pyridin-3-yl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
CID 142400181
[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
10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(pyridin-2-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 142400172
1,3,5-trimethyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
CID 35335541
1-methyl-3-N,5-N-bis(pyridin-3-ylmethyl)pyrazole-3,5-dicarboxamide
CID 29097126
[3-[[(2R)-2-amino-3-(4-carbamimidoylpiperazin-1-yl)-3-oxopropyl]sulfanylmethyl]-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 135213582
1-N,1-N-dimethyl-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 47028623
[(1R,7S)-7-[(azetidine-3-carbonylamino)carbamoyl]-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 90422623
1-methyl-3-(pyridin-3-ylmethylcarbamoyl)pyrazole-4-carboxylic acid
CID 25248015
3-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758604
(3R,4R)-4-amino-1-methyl-N-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
CID 89470272
4-[ethyl(ethylsulfonyl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 50945648

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213845) is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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-(pyridin-3-ylmethylcarbamoyl)-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-(pyridin-3-ylmethylcarbamoyl)-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)NCc3cccnc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is ISNGSDXMYDZFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O7S/c1-22(2)17(27)15-14-12(11-9-24(15)18(28)25(11)32-33(29,30)31)13(21-23(14)3)16(26)20-8-10-5-4-6-19-7-10/h4-7,11,15H,8-9H2,1-3H3,(H,20,26)(H,29,30,31).
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-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-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 479.48 g/mol, XLogP of -0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-ylmethylcarbamoyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).