7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine

C9H8N6 — CID 161302453

IUPAC7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine
SMILESCc1nc2ncccc2c2nc(N)nn12
InChIInChI=1S/C9H8N6/c1-5-12-7-6(3-2-4-11-7)8-13-9(10)14-15(5)8/h2-4H,1H3,(H2,10,14)
InChIKeyXHALLWMFQWWUCR-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.56
Rot. Bonds

About 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine

7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine (PubChem CID 161302453) has the molecular formula C9H8N6 and a molecular weight of 200.21 g/mol. Its IUPAC name is 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine.

Molecular Properties

Compound Name7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine
PubChem CID161302453
Molecular FormulaC9H8N6
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Name7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine
SMILESCc1nc2ncccc2c2nc(N)nn12
InChIInChI=1S/C9H8N6/c1-5-12-7-6(3-2-4-11-7)8-13-9(10)14-15(5)8/h2-4H,1H3,(H2,10,14)
InChIKeyXHALLWMFQWWUCR-UHFFFAOYSA-N
XLogP0.56
TPSA81.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine?
The IUPAC name of 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine (CID 161302453) is 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine.
What is the SMILES notation for 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine?
The canonical SMILES for 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine is Cc1nc2ncccc2c2nc(N)nn12.
What is the InChIKey of 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine?
The InChIKey is XHALLWMFQWWUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6/c1-5-12-7-6(3-2-4-11-7)8-13-9(10)14-15(5)8/h2-4H,1H3,(H2,10,14).
What are the key properties of 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine?
7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine has a molecular weight of 200.21 g/mol, XLogP of 0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-3,5,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7,10,12-hexaen-4-amine is sourced from PubChem (CID 161302453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).