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

C15H16N4O6S — CID 10386367

IUPAC[5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCOc1ccc(Cn2ncc3c2CN2CC3N(OS(=O)(=O)O)C2=O)cc1
InChIInChI=1S/C15H16N4O6S/c1-24-11-4-2-10(3-5-11)7-18-13-8-17-9-14(12(13)6-16-18)19(15(17)20)25-26(21,22)23/h2-6,14H,7-9H2,1H3,(H,21,22,23)
InChIKeyYTAXUUFAWLVCIP-UHFFFAOYSA-N
MW380.38 g/mol
LogP0.97
Rot. Bonds5

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

[5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 10386367) has the molecular formula C15H16N4O6S and a molecular weight of 380.38 g/mol. Its IUPAC name is [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID10386367
Molecular FormulaC15H16N4O6S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Name[5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCOc1ccc(Cn2ncc3c2CN2CC3N(OS(=O)(=O)O)C2=O)cc1
InChIInChI=1S/C15H16N4O6S/c1-24-11-4-2-10(3-5-11)7-18-13-8-17-9-14(12(13)6-16-18)19(15(17)20)25-26(21,22)23/h2-6,14H,7-9H2,1H3,(H,21,22,23)
InChIKeyYTAXUUFAWLVCIP-UHFFFAOYSA-N
XLogP0.97
TPSA114.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 10386367) is [5-[(4-methoxyphenyl)methyl]-9-oxo-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 [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is COc1ccc(Cn2ncc3c2CN2CC3N(OS(=O)(=O)O)C2=O)cc1.
What is the InChIKey of [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is YTAXUUFAWLVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S/c1-24-11-4-2-10(3-5-11)7-18-13-8-17-9-14(12(13)6-16-18)19(15(17)20)25-26(21,22)23/h2-6,14H,7-9H2,1H3,(H,21,22,23).
What are the key properties of [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 380.38 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-methoxyphenyl)methyl]-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 10386367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).