methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate

C17H18N4O7S — CID 10006999

IUPACmethyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
SMILESCOC(=O)C1c2nn(CCc3ccccc3)cc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H18N4O7S/c1-27-16(22)15-14-12(9-19(18-14)8-7-11-5-3-2-4-6-11)13-10-20(15)17(23)21(13)28-29(24,25)26/h2-6,9,13,15H,7-8,10H2,1H3,(H,24,25,26)
InChIKeyJKJMTVZZRUMGGD-UHFFFAOYSA-N
MW422.42 g/mol
LogP0.87
Rot. Bonds6

About methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate

methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate (PubChem CID 10006999) has the molecular formula C17H18N4O7S and a molecular weight of 422.42 g/mol. Its IUPAC name is methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
PubChem CID10006999
Molecular FormulaC17H18N4O7S
Molecular Weight422.42 g/mol
Exact Mass422.09
IUPAC Namemethyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate
SMILESCOC(=O)C1c2nn(CCc3ccccc3)cc2C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C17H18N4O7S/c1-27-16(22)15-14-12(9-19(18-14)8-7-11-5-3-2-4-6-11)13-10-20(15)17(23)21(13)28-29(24,25)26/h2-6,9,13,15H,7-8,10H2,1H3,(H,24,25,26)
InChIKeyJKJMTVZZRUMGGD-UHFFFAOYSA-N
XLogP0.87
TPSA131.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The IUPAC name of methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate (CID 10006999) is methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate.
What is the SMILES notation for methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The canonical SMILES for methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate is COC(=O)C1c2nn(CCc3ccccc3)cc2C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
The InChIKey is JKJMTVZZRUMGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O7S/c1-27-16(22)15-14-12(9-19(18-14)8-7-11-5-3-2-4-6-11)13-10-20(15)17(23)21(13)28-29(24,25)26/h2-6,9,13,15H,7-8,10H2,1H3,(H,24,25,26).
What are the key properties of methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate?
methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate has a molecular weight of 422.42 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-4-(2-phenylethyl)-10-sulfooxy-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2,5-diene-7-carboxylate is sourced from PubChem (CID 10006999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).