5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C17H26N4O — CID 92579124

IUPAC5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)CN1CCc2nc3cc(C(C)(C)C)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H26N4O/c1-11(2)9-20-7-6-13-12(10-20)16(22)21-15(18-13)8-14(19-21)17(3,4)5/h8,11,19H,6-7,9-10H2,1-5H3
InChIKeyWKITXTBWVQKCLH-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.33
Rot. Bonds2

About 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 92579124) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID92579124
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESCC(C)CN1CCc2nc3cc(C(C)(C)C)[nH]n3c(=O)c2C1
InChIInChI=1S/C17H26N4O/c1-11(2)9-20-7-6-13-12(10-20)16(22)21-15(18-13)8-14(19-21)17(3,4)5/h8,11,19H,6-7,9-10H2,1-5H3
InChIKeyWKITXTBWVQKCLH-UHFFFAOYSA-N
XLogP2.33
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 92579124) is 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC(C)CN1CCc2nc3cc(C(C)(C)C)[nH]n3c(=O)c2C1.
What is the InChIKey of 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is WKITXTBWVQKCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-11(2)9-20-7-6-13-12(10-20)16(22)21-15(18-13)8-14(19-21)17(3,4)5/h8,11,19H,6-7,9-10H2,1-5H3.
What are the key properties of 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 302.42 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-11-(2-methylpropyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 92579124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).