8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene

C12H17N5 — CID 13338391

IUPAC8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCCC1=Nc2c(C)nn(C)c2C2=NCC(C)N12
InChIInChI=1S/C12H17N5/c1-5-9-14-10-8(3)15-16(4)11(10)12-13-6-7(2)17(9)12/h7H,5-6H2,1-4H3
InChIKeySPSOQRMOBBYQBC-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.63
Rot. Bonds1

About 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene

8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (PubChem CID 13338391) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.

Molecular Properties

Compound Name8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
PubChem CID13338391
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene
SMILESCCC1=Nc2c(C)nn(C)c2C2=NCC(C)N12
InChIInChI=1S/C12H17N5/c1-5-9-14-10-8(3)15-16(4)11(10)12-13-6-7(2)17(9)12/h7H,5-6H2,1-4H3
InChIKeySPSOQRMOBBYQBC-UHFFFAOYSA-N
XLogP1.63
TPSA45.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The IUPAC name of 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene (CID 13338391) is 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene.
What is the SMILES notation for 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The canonical SMILES for 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is CCC1=Nc2c(C)nn(C)c2C2=NCC(C)N12.
What is the InChIKey of 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
The InChIKey is SPSOQRMOBBYQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-5-9-14-10-8(3)15-16(4)11(10)12-13-6-7(2)17(9)12/h7H,5-6H2,1-4H3.
What are the key properties of 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene?
8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene has a molecular weight of 231.30 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3,5,10-trimethyl-3,4,7,9,12-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7-tetraene is sourced from PubChem (CID 13338391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).