5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C16H22N4O2 — CID 2813281

IUPAC5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCCCN1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C16H22N4O2/c1-5-6-7-19-9-10-13(15(19)22)17-12-8-11(16(2,3)4)18-20(12)14(10)21/h8,18H,5-7,9H2,1-4H3
InChIKeyDNJGFENPILNVHY-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.08
Rot. Bonds3

About 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 2813281) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID2813281
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCCCN1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C16H22N4O2/c1-5-6-7-19-9-10-13(15(19)22)17-12-8-11(16(2,3)4)18-20(12)14(10)21/h8,18H,5-7,9H2,1-4H3
InChIKeyDNJGFENPILNVHY-UHFFFAOYSA-N
XLogP2.08
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 2813281) is 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CCCCN1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O.
What is the InChIKey of 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is DNJGFENPILNVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-5-6-7-19-9-10-13(15(19)22)17-12-8-11(16(2,3)4)18-20(12)14(10)21/h8,18H,5-7,9H2,1-4H3.
What are the key properties of 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 302.38 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 2813281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).