7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H20N6O — CID 135738655

IUPAC7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(OCC)cc3)nn12
InChIInChI=1S/C18H20N6O/c1-3-5-6-15-20-17-14(11-19-22-17)18-21-16(23-24(15)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,22)
InChIKeyBOCFELXCIAJFIY-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.41
Rot. Bonds6

About 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135738655) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135738655
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCCCCc1nc2[nH]ncc2c2nc(-c3ccc(OCC)cc3)nn12
InChIInChI=1S/C18H20N6O/c1-3-5-6-15-20-17-14(11-19-22-17)18-21-16(23-24(15)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,22)
InChIKeyBOCFELXCIAJFIY-UHFFFAOYSA-N
XLogP3.41
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135738655) is 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is CCCCc1nc2[nH]ncc2c2nc(-c3ccc(OCC)cc3)nn12.
What is the InChIKey of 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BOCFELXCIAJFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-3-5-6-15-20-17-14(11-19-22-17)18-21-16(23-24(15)18)12-7-9-13(10-8-12)25-4-2/h7-11H,3-6H2,1-2H3,(H,19,22).
What are the key properties of 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 336.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-4-(4-ethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135738655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).