cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid

C15H15N7O2S — CID 136501296

IUPACcyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid
SMILESN#CC(N1CCCC(c2[nH]cnc3nnc4nccc4c23)C1)S(=O)O
InChIInChI=1S/C15H15N7O2S/c16-6-11(25(23)24)22-5-1-2-9(7-22)13-12-10-3-4-17-14(10)20-21-15(12)19-8-18-13/h3-4,8-9,11H,1-2,5,7H2,(H,23,24)(H,18,19,21)
InChIKeyXOHZNKREYLUCQT-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.15
Rot. Bonds3

About cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid

cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid (PubChem CID 136501296) has the molecular formula C15H15N7O2S and a molecular weight of 357.40 g/mol. Its IUPAC name is cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid.

Molecular Properties

Compound Namecyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid
PubChem CID136501296
Molecular FormulaC15H15N7O2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Namecyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid
SMILESN#CC(N1CCCC(c2[nH]cnc3nnc4nccc4c23)C1)S(=O)O
InChIInChI=1S/C15H15N7O2S/c16-6-11(25(23)24)22-5-1-2-9(7-22)13-12-10-3-4-17-14(10)20-21-15(12)19-8-18-13/h3-4,8-9,11H,1-2,5,7H2,(H,23,24)(H,18,19,21)
InChIKeyXOHZNKREYLUCQT-UHFFFAOYSA-N
XLogP1.15
TPSA131.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.15
H-Bond Donors ≤ 52
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-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid?
The IUPAC name of cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid (CID 136501296) is cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid.
What is the SMILES notation for cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid?
The canonical SMILES for cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid is N#CC(N1CCCC(c2[nH]cnc3nnc4nccc4c23)C1)S(=O)O.
What is the InChIKey of cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid?
The InChIKey is XOHZNKREYLUCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7O2S/c16-6-11(25(23)24)22-5-1-2-9(7-22)13-12-10-3-4-17-14(10)20-21-15(12)19-8-18-13/h3-4,8-9,11H,1-2,5,7H2,(H,23,24)(H,18,19,21).
What are the key properties of cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid?
cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid has a molecular weight of 357.40 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-[3-(5,7,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,4,6,8,10-hexaen-13-yl)piperidin-1-yl]methanesulfinic acid is sourced from PubChem (CID 136501296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).