3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

C14H21N5 — CID 12671208

IUPAC3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC1Cc2c(C)nc3ncnn3c2N1C(C)(C)C
InChIInChI=1S/C14H21N5/c1-6-10-7-11-9(2)17-13-15-8-16-19(13)12(11)18(10)14(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyNZDMLEFJOPQTNZ-UHFFFAOYSA-N
MW259.36 g/mol
LogP2.37
Rot. Bonds1

About 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene

3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671208) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671208
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCC1Cc2c(C)nc3ncnn3c2N1C(C)(C)C
InChIInChI=1S/C14H21N5/c1-6-10-7-11-9(2)17-13-15-8-16-19(13)12(11)18(10)14(3,4)5/h8,10H,6-7H2,1-5H3
InChIKeyNZDMLEFJOPQTNZ-UHFFFAOYSA-N
XLogP2.37
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The IUPAC name of 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671208) is 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.
What is the SMILES notation for 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The canonical SMILES for 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCC1Cc2c(C)nc3ncnn3c2N1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is NZDMLEFJOPQTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-6-10-7-11-9(2)17-13-15-8-16-19(13)12(11)18(10)14(3,4)5/h8,10H,6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 259.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-ethyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).