11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene

C13H16N4 — CID 91341140

IUPAC11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene
SMILESCCC1=NC2C=c3nc(C)[nH]c3=CC(=C2C)N1
InChIInChI=1S/C13H16N4/c1-4-13-16-9-5-11-12(15-8(3)14-11)6-10(17-13)7(9)2/h5-6,9H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyCGJSQRAVQMLUCV-UHFFFAOYSA-N
MW228.30 g/mol
LogP0.35
Rot. Bonds1

About 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene

11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene (PubChem CID 91341140) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene.

Molecular Properties

Compound Name11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene
PubChem CID91341140
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene
SMILESCCC1=NC2C=c3nc(C)[nH]c3=CC(=C2C)N1
InChIInChI=1S/C13H16N4/c1-4-13-16-9-5-11-12(15-8(3)14-11)6-10(17-13)7(9)2/h5-6,9H,4H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyCGJSQRAVQMLUCV-UHFFFAOYSA-N
XLogP0.35
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene?
The IUPAC name of 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene (CID 91341140) is 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene.
What is the SMILES notation for 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene?
The canonical SMILES for 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene is CCC1=NC2C=c3nc(C)[nH]c3=CC(=C2C)N1.
What is the InChIKey of 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene?
The InChIKey is CGJSQRAVQMLUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-4-13-16-9-5-11-12(15-8(3)14-11)6-10(17-13)7(9)2/h5-6,9H,4H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene?
11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene has a molecular weight of 228.30 g/mol, XLogP of 0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethyl-5,13-dimethyl-4,6,10,12-tetrazatricyclo[7.3.1.03,7]trideca-1(13),2,5,7,10-pentaene is sourced from PubChem (CID 91341140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).