10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide

C17H22N8O5S — CID 142400171

IUPAC10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
SMILESCN(C)C(=O)C1c2c(c(C(=O)N(C)c3cnn(C)c3)nn2C)C2CN1C(=O)N2OSO
InChIInChI=1S/C17H22N8O5S/c1-20(2)16(27)14-13-11(10-8-24(14)17(28)25(10)30-31-29)12(19-23(13)5)15(26)22(4)9-6-18-21(3)7-9/h6-7,10,14,29H,8H2,1-5H3
InChIKeyBMYZJSFNSPXJJA-UHFFFAOYSA-N
MW450.48 g/mol
LogP0.40
Rot. Bonds5

About 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide

10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide (PubChem CID 142400171) has the molecular formula C17H22N8O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide.

Molecular Properties

Compound Name10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
PubChem CID142400171
Molecular FormulaC17H22N8O5S
Molecular Weight450.48 g/mol
Exact Mass450.14
IUPAC Name10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide
SMILESCN(C)C(=O)C1c2c(c(C(=O)N(C)c3cnn(C)c3)nn2C)C2CN1C(=O)N2OSO
InChIInChI=1S/C17H22N8O5S/c1-20(2)16(27)14-13-11(10-8-24(14)17(28)25(10)30-31-29)12(19-23(13)5)15(26)22(4)9-6-18-21(3)7-9/h6-7,10,14,29H,8H2,1-5H3
InChIKeyBMYZJSFNSPXJJA-UHFFFAOYSA-N
XLogP0.40
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
The IUPAC name of 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide (CID 142400171) is 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide.
What is the SMILES notation for 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
The canonical SMILES for 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide is CN(C)C(=O)C1c2c(c(C(=O)N(C)c3cnn(C)c3)nn2C)C2CN1C(=O)N2OSO.
What is the InChIKey of 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
The InChIKey is BMYZJSFNSPXJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O5S/c1-20(2)16(27)14-13-11(10-8-24(14)17(28)25(10)30-31-29)12(19-23(13)5)15(26)22(4)9-6-18-21(3)7-9/h6-7,10,14,29H,8H2,1-5H3.
What are the key properties of 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide?
10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide has a molecular weight of 450.48 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 10-hydroxysulfanyloxy-3-N,7-N,7-N,5-tetramethyl-3-N-(1-methylpyrazol-4-yl)-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-diene-3,7-dicarboxamide is sourced from PubChem (CID 142400171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).