cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate

C16H15N6O2S- — CID 90079918

IUPACcyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate
SMILESN#CC(N1CCCC(c2cncc3nnc4[nH]ccc4c23)C1)S(=O)[O-]
InChIInChI=1S/C16H16N6O2S/c17-6-14(25(23)24)22-5-1-2-10(9-22)12-7-18-8-13-15(12)11-3-4-19-16(11)21-20-13/h3-4,7-8,10,14H,1-2,5,9H2,(H,19,21)(H,23,24)/p-1
InChIKeyVZUOJEPXYLBCOR-UHFFFAOYSA-M
MW355.40 g/mol
LogP1.41
Rot. Bonds3

About cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate

cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate (PubChem CID 90079918) has the molecular formula C16H15N6O2S- and a molecular weight of 355.40 g/mol. Its IUPAC name is cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate.

Molecular Properties

Compound Namecyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate
PubChem CID90079918
Molecular FormulaC16H15N6O2S-
Molecular Weight355.40 g/mol
Exact Mass355.10
IUPAC Namecyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate
SMILESN#CC(N1CCCC(c2cncc3nnc4[nH]ccc4c23)C1)S(=O)[O-]
InChIInChI=1S/C16H16N6O2S/c17-6-14(25(23)24)22-5-1-2-10(9-22)12-7-18-8-13-15(12)11-3-4-19-16(11)21-20-13/h3-4,7-8,10,14H,1-2,5,9H2,(H,19,21)(H,23,24)/p-1
InChIKeyVZUOJEPXYLBCOR-UHFFFAOYSA-M
XLogP1.41
TPSA121.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate?
The IUPAC name of cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate (CID 90079918) is cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate.
What is the SMILES notation for cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate?
The canonical SMILES for cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate is N#CC(N1CCCC(c2cncc3nnc4[nH]ccc4c23)C1)S(=O)[O-].
What is the InChIKey of cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate?
The InChIKey is VZUOJEPXYLBCOR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N6O2S/c17-6-14(25(23)24)22-5-1-2-10(9-22)12-7-18-8-13-15(12)11-3-4-19-16(11)21-20-13/h3-4,7-8,10,14H,1-2,5,9H2,(H,19,21)(H,23,24)/p-1.
What are the key properties of cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate?
cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate has a molecular weight of 355.40 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[3-(5,7,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8,10,12-hexaen-13-yl)piperidin-1-yl]methanesulfinate is sourced from PubChem (CID 90079918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).