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

C14H21N5 — CID 12671217

IUPAC3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCCCN1CCc2c(C)nc3ncnn3c21
InChIInChI=1S/C14H21N5/c1-3-4-5-6-8-18-9-7-12-11(2)17-14-15-10-16-19(14)13(12)18/h10H,3-9H2,1-2H3
InChIKeyUOFSVWSXVUTRDO-UHFFFAOYSA-N
MW259.36 g/mol
LogP2.38
Rot. Bonds5

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

3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671217) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671217
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCCCN1CCc2c(C)nc3ncnn3c21
InChIInChI=1S/C14H21N5/c1-3-4-5-6-8-18-9-7-12-11(2)17-14-15-10-16-19(14)13(12)18/h10H,3-9H2,1-2H3
InChIKeyUOFSVWSXVUTRDO-UHFFFAOYSA-N
XLogP2.38
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-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-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671217) is 3-hexyl-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-hexyl-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-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCCCCCN1CCc2c(C)nc3ncnn3c21.
What is the InChIKey of 3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is UOFSVWSXVUTRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-3-4-5-6-8-18-9-7-12-11(2)17-14-15-10-16-19(14)13(12)18/h10H,3-9H2,1-2H3.
What are the key properties of 3-hexyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-hexyl-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 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-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 12671217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).