sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate

C17H15N4NaO6S — CID 172778910

IUPACsodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
SMILESO=C(NCc1ccncc1)[C@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H16N4O6S.Na/c22-16(19-9-11-5-7-18-8-6-11)15-13-4-2-1-3-12(13)14-10-20(15)17(23)21(14)27-28(24,25)26;/h1-8,14-15H,9-10H2,(H,19,22)(H,24,25,26);/q;+1/p-1/t14-,15+;/m0./s1
InChIKeyNZHNOZFZNGFWDF-LDXVYITESA-M
MW426.39 g/mol
LogP-2.37
Rot. Bonds5

About sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate

sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate (PubChem CID 172778910) has the molecular formula C17H15N4NaO6S and a molecular weight of 426.39 g/mol. Its IUPAC name is sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate.

Molecular Properties

Compound Namesodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
PubChem CID172778910
Molecular FormulaC17H15N4NaO6S
Molecular Weight426.39 g/mol
Exact Mass426.06
IUPAC Namesodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate
SMILESO=C(NCc1ccncc1)[C@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C17H16N4O6S.Na/c22-16(19-9-11-5-7-18-8-6-11)15-13-4-2-1-3-12(13)14-10-20(15)17(23)21(14)27-28(24,25)26;/h1-8,14-15H,9-10H2,(H,19,22)(H,24,25,26);/q;+1/p-1/t14-,15+;/m0./s1
InChIKeyNZHNOZFZNGFWDF-LDXVYITESA-M
XLogP-2.37
TPSA131.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate with MolForge

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Related Compounds

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2-benzyl-3-oxo-N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
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CID 53167551
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(5S)-5-[(2-methylphenyl)methyl]-5-piperidin-4-yl-3-(2-pyridin-4-ylethyl)imidazolidine-2,4-dione
CID 95218964
5,7-difluoro-N-[(2S)-1-oxo-1-[(3-oxo-1-pyridin-4-yl-2,4-dihydro-1H-isoquinolin-4-yl)amino]propan-2-yl]heptanamide
CID 142643532
2-(3-pyridin-3-ylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42895916
(3S)-2-acetyl-N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47066885
5-Benzyl-5-piperidin-4-yl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
CID 56710132
[(2S,5R)-7-oxo-2-(pyridin-4-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 10291774
[(2S,5R)-7-oxo-2-(pyridin-3-ylmethylcarbamoyl)-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
CID 10291775

Frequently Asked Questions

What is the IUPAC name of sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The IUPAC name of sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate (CID 172778910) is sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate.
What is the SMILES notation for sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The canonical SMILES for sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate is O=C(NCc1ccncc1)[C@H]1c2ccccc2[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
The InChIKey is NZHNOZFZNGFWDF-LDXVYITESA-M. The full InChI is InChI=1S/C17H16N4O6S.Na/c22-16(19-9-11-5-7-18-8-6-11)15-13-4-2-1-3-12(13)14-10-20(15)17(23)21(14)27-28(24,25)26;/h1-8,14-15H,9-10H2,(H,19,22)(H,24,25,26);/q;+1/p-1/t14-,15+;/m0./s1.
What are the key properties of sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate?
sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate has a molecular weight of 426.39 g/mol, XLogP of -2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(1R,8R)-10-oxo-8-(pyridin-4-ylmethylcarbamoyl)-9,11-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-11-yl] sulfate is sourced from PubChem (CID 172778910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).