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

C17H22N4O2 — CID 142564977

IUPAC11-tert-butyl-5-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(C1CCCC1)C3=O
InChIInChI=1S/C17H22N4O2/c1-17(2,3)12-8-13-18-14-11(15(22)21(13)19-12)9-20(16(14)23)10-6-4-5-7-10/h8,10,19H,4-7,9H2,1-3H3
InChIKeyCUYHACFHJFWNDB-UHFFFAOYSA-N
MW314.39 g/mol
LogP2.22
Rot. Bonds1

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

11-tert-butyl-5-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 142564977) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 11-tert-butyl-5-cyclopentyl-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-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID142564977
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name11-tert-butyl-5-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(C1CCCC1)C3=O
InChIInChI=1S/C17H22N4O2/c1-17(2,3)12-8-13-18-14-11(15(22)21(13)19-12)9-20(16(14)23)10-6-4-5-7-10/h8,10,19H,4-7,9H2,1-3H3
InChIKeyCUYHACFHJFWNDB-UHFFFAOYSA-N
XLogP2.22
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-5-cyclopentyl-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-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 142564977) is 11-tert-butyl-5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CC(C)(C)c1cc2nc3c(c(=O)n2[nH]1)CN(C1CCCC1)C3=O.
What is the InChIKey of 11-tert-butyl-5-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is CUYHACFHJFWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-17(2,3)12-8-13-18-14-11(15(22)21(13)19-12)9-20(16(14)23)10-6-4-5-7-10/h8,10,19H,4-7,9H2,1-3H3.
What are the key properties of 11-tert-butyl-5-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-tert-butyl-5-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 314.39 g/mol, XLogP of 2.22, 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-cyclopentyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 142564977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).