3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione

C15H20N6O2 — CID 138858171

IUPAC3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione
SMILESCCCCn1nc(C(C)(C)C)c(=O)n2nc3nc[nH]c(=O)c3c12
InChIInChI=1S/C15H20N6O2/c1-5-6-7-20-13-9-11(16-8-17-12(9)22)19-21(13)14(23)10(18-20)15(2,3)4/h8H,5-7H2,1-4H3,(H,16,17,19,22)
InChIKeyQFIMZEYDBRWTRO-UHFFFAOYSA-N
MW316.37 g/mol
LogP1.23
Rot. Bonds3

About 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione

3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione (PubChem CID 138858171) has the molecular formula C15H20N6O2 and a molecular weight of 316.37 g/mol. Its IUPAC name is 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione.

Molecular Properties

Compound Name3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione
PubChem CID138858171
Molecular FormulaC15H20N6O2
Molecular Weight316.37 g/mol
Exact Mass316.16
IUPAC Name3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione
SMILESCCCCn1nc(C(C)(C)C)c(=O)n2nc3nc[nH]c(=O)c3c12
InChIInChI=1S/C15H20N6O2/c1-5-6-7-20-13-9-11(16-8-17-12(9)22)19-21(13)14(23)10(18-20)15(2,3)4/h8H,5-7H2,1-4H3,(H,16,17,19,22)
InChIKeyQFIMZEYDBRWTRO-UHFFFAOYSA-N
XLogP1.23
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.37
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione?
The IUPAC name of 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione (CID 138858171) is 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione.
What is the SMILES notation for 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione?
The canonical SMILES for 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione is CCCCn1nc(C(C)(C)C)c(=O)n2nc3nc[nH]c(=O)c3c12.
What is the InChIKey of 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione?
The InChIKey is QFIMZEYDBRWTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2/c1-5-6-7-20-13-9-11(16-8-17-12(9)22)19-21(13)14(23)10(18-20)15(2,3)4/h8H,5-7H2,1-4H3,(H,16,17,19,22).
What are the key properties of 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione?
3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione has a molecular weight of 316.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-tert-butyl-3,4,7,8,10,12-hexazatricyclo[7.4.0.02,7]trideca-1,4,8,10-tetraene-6,13-dione is sourced from PubChem (CID 138858171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).