(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate

C15H16N6O7S — CID 69150341

IUPAC(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate
SMILESNC(=O)C1C2=C(CN(C(N)=O)N2c2ccccc2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H16N6O7S/c16-13(22)12-11-9(10-7-18(12)15(24)21(10)28-29(25,26)27)6-19(14(17)23)20(11)8-4-2-1-3-5-8/h1-5,10,12H,6-7H2,(H2,16,22)(H2,17,23)(H,25,26,27)
InChIKeyCPWQFEVUUYJWAR-UHFFFAOYSA-N
MW424.40 g/mol
LogP-1.24
Rot. Bonds4

About (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate

(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate (PubChem CID 69150341) has the molecular formula C15H16N6O7S and a molecular weight of 424.40 g/mol. Its IUPAC name is (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate
PubChem CID69150341
Molecular FormulaC15H16N6O7S
Molecular Weight424.40 g/mol
Exact Mass424.08
IUPAC Name(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate
SMILESNC(=O)C1C2=C(CN(C(N)=O)N2c2ccccc2)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C15H16N6O7S/c16-13(22)12-11-9(10-7-18(12)15(24)21(10)28-29(25,26)27)6-19(14(17)23)20(11)8-4-2-1-3-5-8/h1-5,10,12H,6-7H2,(H2,16,22)(H2,17,23)(H,25,26,27)
InChIKeyCPWQFEVUUYJWAR-UHFFFAOYSA-N
XLogP-1.24
TPSA179.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate with MolForge

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Related Compounds

[(1S,8R)-10-oxo-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-yl]methyl carbamate
CID 69346182
bis(2-carbamoyl-3,4-dimethyl-7-oxo-1,6-diazabicyclo[3.2.1]oct-3-en-6-yl) sulfate
CID 142767177
[(1R,8S)-8-[(cyclopropanecarbonylamino)carbamoyl]-10-oxo-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 90423088
(1S)-4-benzyl-9-oxo-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylic acid
CID 69147859
9-oxo-4-phenyl-10-sulfanyloxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxamide
CID 87625912
ethyl (1R,11S)-13-oxo-14-sulfooxy-3-thia-12,14-diazatetracyclo[10.2.1.02,10.04,9]pentadeca-2(10),4,6,8-tetraene-11-carboxylate
CID 146313388
9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69149495
10-oxo-4-propoxy-11-sulfooxy-9,11-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-8-carboxylic acid
CID 69372324
4-methyl-9-oxo-10-sulfooxy-5-thia-8,10-diazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylic acid
CID 69373787
CID 172717444
CID 172717444
methyl (1S)-9-oxo-5-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-7-carboxylate
CID 68929948
[10-oxo-8-(piperidin-2-ylmethoxycarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] hydrogen sulfate
CID 123412641

Frequently Asked Questions

What is the IUPAC name of (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate?
The IUPAC name of (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate (CID 69150341) is (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate.
What is the SMILES notation for (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate?
The canonical SMILES for (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate is NC(=O)C1C2=C(CN(C(N)=O)N2c2ccccc2)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate?
The InChIKey is CPWQFEVUUYJWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O7S/c16-13(22)12-11-9(10-7-18(12)15(24)21(10)28-29(25,26)27)6-19(14(17)23)20(11)8-4-2-1-3-5-8/h1-5,10,12H,6-7H2,(H2,16,22)(H2,17,23)(H,25,26,27).
What are the key properties of (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate?
(4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate has a molecular weight of 424.40 g/mol, XLogP of -1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dicarbamoyl-9-oxo-5-phenyl-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undec-2(6)-en-10-yl) hydrogen sulfate is sourced from PubChem (CID 69150341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).