10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione

C13H17N3O2 — CID 12740853

IUPAC10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2CCCC1C2
InChIInChI=1S/C13H17N3O2/c1-14-12(17)15-10-5-6-11(16(15)13(14)18)9-4-2-3-8(10)7-9/h5-6,8-11H,2-4,7H2,1H3
InChIKeyZTAXXWYCHHBADA-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.82
Rot. Bonds

About 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione

10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione (PubChem CID 12740853) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione.

Molecular Properties

Compound Name10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione
PubChem CID12740853
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione
SMILESCn1c(=O)n2n(c1=O)C1C=CC2C2CCCC1C2
InChIInChI=1S/C13H17N3O2/c1-14-12(17)15-10-5-6-11(16(15)13(14)18)9-4-2-3-8(10)7-9/h5-6,8-11H,2-4,7H2,1H3
InChIKeyZTAXXWYCHHBADA-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 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione?
The IUPAC name of 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione (CID 12740853) is 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione.
What is the SMILES notation for 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione?
The canonical SMILES for 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione is Cn1c(=O)n2n(c1=O)C1C=CC2C2CCCC1C2.
What is the InChIKey of 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione?
The InChIKey is ZTAXXWYCHHBADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-14-12(17)15-10-5-6-11(16(15)13(14)18)9-4-2-3-8(10)7-9/h5-6,8-11H,2-4,7H2,1H3.
What are the key properties of 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione?
10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-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 10-methyl-8,10,12-triazatetracyclo[5.5.2.12,6.08,12]pentadec-13-ene-9,11-dione is sourced from PubChem (CID 12740853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).