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

C15H23N5 — CID 12671219

IUPAC3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCCCCN1CCc2c(C)nc3ncnn3c21
InChIInChI=1S/C15H23N5/c1-3-4-5-6-7-9-19-10-8-13-12(2)18-15-16-11-17-20(15)14(13)19/h11H,3-10H2,1-2H3
InChIKeyWNBJXKIOPGEPQN-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.77
Rot. Bonds6

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

3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (PubChem CID 12671219) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene.

Molecular Properties

Compound Name3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
PubChem CID12671219
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC Name3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
SMILESCCCCCCCN1CCc2c(C)nc3ncnn3c21
InChIInChI=1S/C15H23N5/c1-3-4-5-6-7-9-19-10-8-13-12(2)18-15-16-11-17-20(15)14(13)19/h11H,3-10H2,1-2H3
InChIKeyWNBJXKIOPGEPQN-UHFFFAOYSA-N
XLogP2.77
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.77
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-heptyl-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-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene (CID 12671219) is 3-heptyl-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-heptyl-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-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene is CCCCCCCN1CCc2c(C)nc3ncnn3c21.
What is the InChIKey of 3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
The InChIKey is WNBJXKIOPGEPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5/c1-3-4-5-6-7-9-19-10-8-13-12(2)18-15-16-11-17-20(15)14(13)19/h11H,3-10H2,1-2H3.
What are the key properties of 3-heptyl-7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene?
3-heptyl-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 273.38 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-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 12671219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).