4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

C16H13N3O4S2 — CID 126565648

IUPAC4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCC1(C#N)CC23SSC(NC2=O)C(=O)N3C1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O4S2/c1-15(6-17)5-16-14(21)18-12(24-25-16)13(20)19(16)11(15)8-2-3-9-10(4-8)23-7-22-9/h2-4,11-12H,5,7H2,1H3,(H,18,21)
InChIKeyYABRMUXPRMOKAQ-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.77
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile

4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (PubChem CID 126565648) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
PubChem CID126565648
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile
SMILESCC1(C#N)CC23SSC(NC2=O)C(=O)N3C1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H13N3O4S2/c1-15(6-17)5-16-14(21)18-12(24-25-16)13(20)19(16)11(15)8-2-3-9-10(4-8)23-7-22-9/h2-4,11-12H,5,7H2,1H3,(H,18,21)
InChIKeyYABRMUXPRMOKAQ-UHFFFAOYSA-N
XLogP1.77
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile (CID 126565648) is 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is CC1(C#N)CC23SSC(NC2=O)C(=O)N3C1c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
The InChIKey is YABRMUXPRMOKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-15(6-17)5-16-14(21)18-12(24-25-16)13(20)19(16)11(15)8-2-3-9-10(4-8)23-7-22-9/h2-4,11-12H,5,7H2,1H3,(H,18,21).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile?
4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile has a molecular weight of 375.43 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-3-methyl-6,10-dioxo-8,9-dithia-5,11-diazatricyclo[5.2.2.01,5]undecane-3-carbonitrile is sourced from PubChem (CID 126565648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).