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

C14H19N5 — CID 12671210

IUPAC3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCC(C)(C)N1CCc2c(C3CC3)nc3ncnn3c21
InChIInChI=1S/C14H19N5/c1-14(2,3)18-7-6-10-11(9-4-5-9)17-13-15-8-16-19(13)12(10)18/h8-9H,4-7H2,1-3H3
InChIKeyHGNWRAYNBJSDCA-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.16
Rot. Bonds1

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

3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671210) has the molecular formula C14H19N5 and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671210
Molecular FormulaC14H19N5
Molecular Weight257.34 g/mol
Exact Mass257.16
IUPAC Name3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCC(C)(C)N1CCc2c(C3CC3)nc3ncnn3c21
InChIInChI=1S/C14H19N5/c1-14(2,3)18-7-6-10-11(9-4-5-9)17-13-15-8-16-19(13)12(10)18/h8-9H,4-7H2,1-3H3
InChIKeyHGNWRAYNBJSDCA-UHFFFAOYSA-N
XLogP2.16
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-7-cyclopropyl-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-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671210) is 3-tert-butyl-7-cyclopropyl-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-7-cyclopropyl-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-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CC(C)(C)N1CCc2c(C3CC3)nc3ncnn3c21.
What is the InChIKey of 3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is HGNWRAYNBJSDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5/c1-14(2,3)18-7-6-10-11(9-4-5-9)17-13-15-8-16-19(13)12(10)18/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene has a molecular weight of 257.34 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-7-cyclopropyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is sourced from PubChem (CID 12671210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).