3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

C13H12N6 — CID 5279596

IUPAC3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESCc1nnc2n1-c1ccccc1-n1c(C)nnc1C2
InChIInChI=1S/C13H12N6/c1-8-14-16-12-7-13-17-15-9(2)19(13)11-6-4-3-5-10(11)18(8)12/h3-6H,7H2,1-2H3
InChIKeySCYICTHWGCXYGL-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.37
Rot. Bonds

About 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene

3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene (PubChem CID 5279596) has the molecular formula C13H12N6 and a molecular weight of 252.28 g/mol. Its IUPAC name is 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene.

Molecular Properties

Compound Name3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
PubChem CID5279596
Molecular FormulaC13H12N6
Molecular Weight252.28 g/mol
Exact Mass252.11
IUPAC Name3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESCc1nnc2n1-c1ccccc1-n1c(C)nnc1C2
InChIInChI=1S/C13H12N6/c1-8-14-16-12-7-13-17-15-9(2)19(13)11-6-4-3-5-10(11)18(8)12/h3-6H,7H2,1-2H3
InChIKeySCYICTHWGCXYGL-UHFFFAOYSA-N
XLogP1.37
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The IUPAC name of 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene (CID 5279596) is 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene.
What is the SMILES notation for 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The canonical SMILES for 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene is Cc1nnc2n1-c1ccccc1-n1c(C)nnc1C2.
What is the InChIKey of 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
The InChIKey is SCYICTHWGCXYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6/c1-8-14-16-12-7-13-17-15-9(2)19(13)11-6-4-3-5-10(11)18(8)12/h3-6H,7H2,1-2H3.
What are the key properties of 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene?
3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene has a molecular weight of 252.28 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene is sourced from PubChem (CID 5279596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).