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

C16H22N4O2 — CID 42798796

IUPAC5-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C16H22N4O2/c1-6-9(2)19-8-10-13(15(19)22)17-12-7-11(16(3,4)5)18-20(12)14(10)21/h7,9,18H,6,8H2,1-5H3
InChIKeyUHFMOKKIYQWZEF-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.07
Rot. Bonds2

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

5-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 42798796) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-butan-2-yl-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-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID42798796
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C16H22N4O2/c1-6-9(2)19-8-10-13(15(19)22)17-12-7-11(16(3,4)5)18-20(12)14(10)21/h7,9,18H,6,8H2,1-5H3
InChIKeyUHFMOKKIYQWZEF-UHFFFAOYSA-N
XLogP2.07
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-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-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 42798796) is 5-butan-2-yl-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-butan-2-yl-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-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O.
What is the InChIKey of 5-butan-2-yl-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 UHFMOKKIYQWZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-6-9(2)19-8-10-13(15(19)22)17-12-7-11(16(3,4)5)18-20(12)14(10)21/h7,9,18H,6,8H2,1-5H3.
What are the key properties of 5-butan-2-yl-11-tert-butyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-butan-2-yl-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 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-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 42798796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).