5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C13H18N6O — CID 99110231

IUPAC5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3nc(N4CCCCC4)[nH]n13)CCNC2
InChIInChI=1S/C13H18N6O/c20-11-9-8-14-5-4-10(9)15-12-16-13(17-19(11)12)18-6-2-1-3-7-18/h14H,1-8H2,(H,15,16,17)
InChIKeyVIBJZOTUZXRGJP-UHFFFAOYSA-N
MW274.33 g/mol
LogP0.05
Rot. Bonds1

About 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 99110231) has the molecular formula C13H18N6O and a molecular weight of 274.33 g/mol. Its IUPAC name is 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID99110231
Molecular FormulaC13H18N6O
Molecular Weight274.33 g/mol
Exact Mass274.15
IUPAC Name5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=c1c2c(nc3nc(N4CCCCC4)[nH]n13)CCNC2
InChIInChI=1S/C13H18N6O/c20-11-9-8-14-5-4-10(9)15-12-16-13(17-19(11)12)18-6-2-1-3-7-18/h14H,1-8H2,(H,15,16,17)
InChIKeyVIBJZOTUZXRGJP-UHFFFAOYSA-N
XLogP0.05
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 99110231) is 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=c1c2c(nc3nc(N4CCCCC4)[nH]n13)CCNC2.
What is the InChIKey of 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is VIBJZOTUZXRGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O/c20-11-9-8-14-5-4-10(9)15-12-16-13(17-19(11)12)18-6-2-1-3-7-18/h14H,1-8H2,(H,15,16,17).
What are the key properties of 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 274.33 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperidin-1-yl-2,4,6,7,11-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 99110231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).