4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene

C11H11N5 — CID 20703308

IUPAC4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene
SMILESCc1nc2c(nc(C)n2C)c2cnncc12
InChIInChI=1S/C11H11N5/c1-6-8-4-12-13-5-9(8)10-11(14-6)16(3)7(2)15-10/h4-5H,1-3H3
InChIKeyLLFBYPHNCDJEHE-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.53
Rot. Bonds

About 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene

4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene (PubChem CID 20703308) has the molecular formula C11H11N5 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene.

Molecular Properties

Compound Name4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene
PubChem CID20703308
Molecular FormulaC11H11N5
Molecular Weight213.24 g/mol
Exact Mass213.10
IUPAC Name4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene
SMILESCc1nc2c(nc(C)n2C)c2cnncc12
InChIInChI=1S/C11H11N5/c1-6-8-4-12-13-5-9(8)10-11(14-6)16(3)7(2)15-10/h4-5H,1-3H3
InChIKeyLLFBYPHNCDJEHE-UHFFFAOYSA-N
XLogP1.53
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene?
The IUPAC name of 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene (CID 20703308) is 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene.
What is the SMILES notation for 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene?
The canonical SMILES for 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene is Cc1nc2c(nc(C)n2C)c2cnncc12.
What is the InChIKey of 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene?
The InChIKey is LLFBYPHNCDJEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5/c1-6-8-4-12-13-5-9(8)10-11(14-6)16(3)7(2)15-10/h4-5H,1-3H3.
What are the key properties of 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene?
4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene has a molecular weight of 213.24 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,8-trimethyl-3,5,7,11,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,9,11-hexaene is sourced from PubChem (CID 20703308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).