[2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate

C21H21N3O4S — CID 19747236

IUPAC[2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate
SMILESCOS(=O)(=O)Oc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C#N)CC1
InChIInChI=1S/C21H21N3O4S/c1-27-29(25,26)28-18-6-7-19-17(13-18)5-4-16-3-2-10-23-21(16)20(19)15-8-11-24(14-22)12-9-15/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKeyRFBDAHBAXOHCSR-UHFFFAOYSA-N
MW411.48 g/mol
LogP2.83
Rot. Bonds3

About [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate

[2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate (PubChem CID 19747236) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate.

Molecular Properties

Compound Name[2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate
PubChem CID19747236
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name[2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate
SMILESCOS(=O)(=O)Oc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C#N)CC1
InChIInChI=1S/C21H21N3O4S/c1-27-29(25,26)28-18-6-7-19-17(13-18)5-4-16-3-2-10-23-21(16)20(19)15-8-11-24(14-22)12-9-15/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
InChIKeyRFBDAHBAXOHCSR-UHFFFAOYSA-N
XLogP2.83
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate?
The IUPAC name of [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate (CID 19747236) is [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate.
What is the SMILES notation for [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate?
The canonical SMILES for [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate is COS(=O)(=O)Oc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C#N)CC1.
What is the InChIKey of [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate?
The InChIKey is RFBDAHBAXOHCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-27-29(25,26)28-18-6-7-19-17(13-18)5-4-16-3-2-10-23-21(16)20(19)15-8-11-24(14-22)12-9-15/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3.
What are the key properties of [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate?
[2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate has a molecular weight of 411.48 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyanopiperidin-4-ylidene)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl] methyl sulfate is sourced from PubChem (CID 19747236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).