5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene

C9H6N6 — CID 157282593

IUPAC5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene
SMILESCc1cnc2nc3nccnc3nc2n1
InChIInChI=1S/C9H6N6/c1-5-4-12-8-9(13-5)15-7-6(14-8)10-2-3-11-7/h2-4H,1H3
InChIKeyJDIJXXNFYAAEQI-UHFFFAOYSA-N
MW198.19 g/mol
LogP0.67
Rot. Bonds

About 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene

5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 157282593) has the molecular formula C9H6N6 and a molecular weight of 198.19 g/mol. Its IUPAC name is 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

Compound Name5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene
PubChem CID157282593
Molecular FormulaC9H6N6
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene
SMILESCc1cnc2nc3nccnc3nc2n1
InChIInChI=1S/C9H6N6/c1-5-4-12-8-9(13-5)15-7-6(14-8)10-2-3-11-7/h2-4H,1H3
InChIKeyJDIJXXNFYAAEQI-UHFFFAOYSA-N
XLogP0.67
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene with MolForge

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Related Compounds

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CID 101411498
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CID 165049809
6-methylpyrido[2,3-b]pyrazine
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2,3,6-trimethylpyrazolo[3,4-b]pyrazine
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7-bromo-3-methylpyrido[2,3-b]pyrazine
CID 84688958
4,6-dimethyl-5-thia-2,8,10,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,6,8,10,12-hexaene
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CID 166898130
pyrido[2,3-b]pyrazin-7-ylphosphane
CID 144598202
4,7-dimethylpteridin-2-amine
CID 23422108

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene?
The IUPAC name of 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene (CID 157282593) is 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene.
What is the SMILES notation for 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene?
The canonical SMILES for 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene is Cc1cnc2nc3nccnc3nc2n1.
What is the InChIKey of 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene?
The InChIKey is JDIJXXNFYAAEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6/c1-5-4-12-8-9(13-5)15-7-6(14-8)10-2-3-11-7/h2-4H,1H3.
What are the key properties of 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene?
5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 198.19 g/mol, XLogP of 0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,4,7,9,11,14-hexazatricyclo[8.4.0.03,8]tetradeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 157282593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).