2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

C7H8N6 — CID 154111959

IUPAC2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESNc1nc2c3c([nH]nc3n1)CCN2
InChIInChI=1S/C7H8N6/c8-7-10-5-4-3(1-2-9-5)12-13-6(4)11-7/h1-2H2,(H4,8,9,10,11,12,13)
InChIKeyGIQLTYMXOGIPNY-UHFFFAOYSA-N
MW176.18 g/mol
LogP-0.10
Rot. Bonds

About 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine

2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (PubChem CID 154111959) has the molecular formula C7H8N6 and a molecular weight of 176.18 g/mol. Its IUPAC name is 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.

Molecular Properties

Compound Name2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
PubChem CID154111959
Molecular FormulaC7H8N6
Molecular Weight176.18 g/mol
Exact Mass176.08
IUPAC Name2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine
SMILESNc1nc2c3c([nH]nc3n1)CCN2
InChIInChI=1S/C7H8N6/c8-7-10-5-4-3(1-2-9-5)12-13-6(4)11-7/h1-2H2,(H4,8,9,10,11,12,13)
InChIKeyGIQLTYMXOGIPNY-UHFFFAOYSA-N
XLogP-0.10
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The IUPAC name of 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine (CID 154111959) is 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine.
What is the SMILES notation for 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The canonical SMILES for 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is Nc1nc2c3c([nH]nc3n1)CCN2.
What is the InChIKey of 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
The InChIKey is GIQLTYMXOGIPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N6/c8-7-10-5-4-3(1-2-9-5)12-13-6(4)11-7/h1-2H2,(H4,8,9,10,11,12,13).
What are the key properties of 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine?
2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine has a molecular weight of 176.18 g/mol, XLogP of -0.10, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,7,9-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,7-tetraen-6-amine is sourced from PubChem (CID 154111959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).