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

C18H22N6O9S2 — CID 135213666

IUPAC[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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(S(N)(=O)=O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H22N6O9S2/c1-21(2)17(25)16-15-14(13-8-23(16)18(26)24(13)33-35(29,30)31)12(20-22(15)3)9-32-10-4-6-11(7-5-10)34(19,27)28/h4-7,13,16H,8-9H2,1-3H3,(H2,19,27,28)(H,29,30,31)
InChIKeyMVELZLPQNRTWRF-UHFFFAOYSA-N
MW530.54 g/mol
LogP-0.70
Rot. Bonds7

About [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213666) has the molecular formula C18H22N6O9S2 and a molecular weight of 530.54 g/mol. Its IUPAC name is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213666
Molecular FormulaC18H22N6O9S2
Molecular Weight530.54 g/mol
Exact Mass530.09
IUPAC Name[7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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(S(N)(=O)=O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C18H22N6O9S2/c1-21(2)17(25)16-15-14(13-8-23(16)18(26)24(13)33-35(29,30)31)12(20-22(15)3)9-32-10-4-6-11(7-5-10)34(19,27)28/h4-7,13,16H,8-9H2,1-3H3,(H2,19,27,28)(H,29,30,31)
InChIKeyMVELZLPQNRTWRF-UHFFFAOYSA-N
XLogP-0.70
TPSA194.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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
[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-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
[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
4-[[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]benzoic acid
CID 135213836
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
tert-butyl N-[N-(2-aminoethyl)-C-[4-[[(1S,7S)-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]phenyl]carbonimidoyl]carbamate
CID 173769245

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213666) is [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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-[(4-sulfamoylphenoxy)methyl]-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-[(4-sulfamoylphenoxy)methyl]-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(S(N)(=O)=O)cc3)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is MVELZLPQNRTWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O9S2/c1-21(2)17(25)16-15-14(13-8-23(16)18(26)24(13)33-35(29,30)31)12(20-22(15)3)9-32-10-4-6-11(7-5-10)34(19,27)28/h4-7,13,16H,8-9H2,1-3H3,(H2,19,27,28)(H,29,30,31).
What are the key properties of [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-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-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 530.54 g/mol, XLogP of -0.70, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(dimethylcarbamoyl)-5-methyl-9-oxo-3-[(4-sulfamoylphenoxy)methyl]-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).