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

C15H20N4O2 — CID 42798798

IUPAC11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C15H20N4O2/c1-8(2)18-7-9-12(14(18)21)16-11-6-10(15(3,4)5)17-19(11)13(9)20/h6,8,17H,7H2,1-5H3
InChIKeyZOQJYKFBHIPXFY-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.68
Rot. Bonds1

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

11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 42798798) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID42798798
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O
InChIInChI=1S/C15H20N4O2/c1-8(2)18-7-9-12(14(18)21)16-11-6-10(15(3,4)5)17-19(11)13(9)20/h6,8,17H,7H2,1-5H3
InChIKeyZOQJYKFBHIPXFY-UHFFFAOYSA-N
XLogP1.68
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-tert-butyl-5-propan-2-yl-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 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 42798798) is 11-tert-butyl-5-propan-2-yl-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 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)N1Cc2c(nc3cc(C(C)(C)C)[nH]n3c2=O)C1=O.
What is the InChIKey of 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is ZOQJYKFBHIPXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-8(2)18-7-9-12(14(18)21)16-11-6-10(15(3,4)5)17-19(11)13(9)20/h6,8,17H,7H2,1-5H3.
What are the key properties of 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 288.35 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-5-propan-2-yl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 42798798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).