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

C17H20N6O7S — CID 135213662

IUPAC[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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(COc3cccnc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H20N6O7S/c1-20(2)16(24)15-14-13(12-8-22(15)17(25)23(12)30-31(26,27)28)11(19-21(14)3)9-29-10-5-4-6-18-7-10/h4-7,12,15H,8-9H2,1-3H3,(H,26,27,28)
InChIKeyPFVBUOUWMVIZKN-UHFFFAOYSA-N
MW452.45 g/mol
LogP0.05
Rot. Bonds6

About [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213662) has the molecular formula C17H20N6O7S and a molecular weight of 452.45 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213662
Molecular FormulaC17H20N6O7S
Molecular Weight452.45 g/mol
Exact Mass452.11
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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(COc3cccnc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H20N6O7S/c1-20(2)16(24)15-14-13(12-8-22(15)17(25)23(12)30-31(26,27)28)11(19-21(14)3)9-29-10-5-4-6-18-7-10/h4-7,12,15H,8-9H2,1-3H3,(H,26,27,28)
InChIKeyPFVBUOUWMVIZKN-UHFFFAOYSA-N
XLogP0.05
TPSA147.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 50.05
H-Bond Donors ≤ 51
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-yloxymethyl)-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

[3-[[4-(Aminomethyl)phenoxy]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 135213608
[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-2-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
CID 135213612
[7-(Dimethylcarbamoyl)-5-methyl-3-[(1-methylpyridin-1-ium-2-yl)oxymethyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] sulfate
CID 135213614
[3-[(3-Carbamimidoylphenoxy)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 135213659
[3-[(4-Carbamimidoylphenoxy)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 135213724
[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
5-[[7-(Dimethylcarbamoyl)-5-methyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-3-yl]methoxy]pyridine-2-carboxylic acid
CID 135213846
10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(phenoxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 142400167
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
10-hydroxysulfanyloxy-N,N,5-trimethyl-9-oxo-3-(pyridin-3-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxamide
CID 142400186
cyclopenten-1-yl-[(4S)-1-methyl-4-(pyridin-3-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
CID 97368156
cyclopenten-1-yl-[(4R)-1-methyl-4-(pyridin-3-yloxymethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]methanone
CID 97368157

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213662) is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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-yloxymethyl)-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-yloxymethyl)-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(COc3cccnc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is PFVBUOUWMVIZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O7S/c1-20(2)16(24)15-14-13(12-8-22(15)17(25)23(12)30-31(26,27)28)11(19-21(14)3)9-29-10-5-4-6-18-7-10/h4-7,12,15H,8-9H2,1-3H3,(H,26,27,28).
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-(pyridin-3-yloxymethyl)-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-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 452.45 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 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-yloxymethyl)-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).