4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione

C13H17N3O2 — CID 12739227

IUPAC4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2CCCC21C
InChIInChI=1S/C13H17N3O2/c1-13-7-3-4-8(13)9-5-6-10(13)16-12(18)14(2)11(17)15(9)16/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyCTMMZIXCTXKYQI-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.82
Rot. Bonds

About 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione

4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione (PubChem CID 12739227) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione.

Molecular Properties

Compound Name4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
PubChem CID12739227
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2CCCC21C
InChIInChI=1S/C13H17N3O2/c1-13-7-3-4-8(13)9-5-6-10(13)16-12(18)14(2)11(17)15(9)16/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyCTMMZIXCTXKYQI-UHFFFAOYSA-N
XLogP0.82
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The IUPAC name of 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione (CID 12739227) is 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione.
What is the SMILES notation for 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The canonical SMILES for 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione is Cn1c(=O)n2n(c1=O)C1C=CC2C2CCCC21C.
What is the InChIKey of 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
The InChIKey is CTMMZIXCTXKYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-13-7-3-4-8(13)9-5-6-10(13)16-12(18)14(2)11(17)15(9)16/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione?
4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione has a molecular weight of 247.30 g/mol, XLogP of 0.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2,4,6-triazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5-dione is sourced from PubChem (CID 12739227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).