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

C15H16N6 — CID 5279597

IUPAC3,11-diethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESCCc1nnc2n1-c1ccccc1-n1c(CC)nnc1C2
InChIInChI=1S/C15H16N6/c1-3-12-16-18-14-9-15-19-17-13(4-2)21(15)11-8-6-5-7-10(11)20(12)14/h5-8H,3-4,9H2,1-2H3
InChIKeyINOAZHRHJVUKER-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.88
Rot. Bonds2

About 3,11-diethyl-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-diethyl-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 5279597) has the molecular formula C15H16N6 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3,11-diethyl-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-diethyl-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 CID5279597
Molecular FormulaC15H16N6
Molecular Weight280.34 g/mol
Exact Mass280.14
IUPAC Name3,11-diethyl-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaene
SMILESCCc1nnc2n1-c1ccccc1-n1c(CC)nnc1C2
InChIInChI=1S/C15H16N6/c1-3-12-16-18-14-9-15-19-17-13(4-2)21(15)11-8-6-5-7-10(11)20(12)14/h5-8H,3-4,9H2,1-2H3
InChIKeyINOAZHRHJVUKER-UHFFFAOYSA-N
XLogP1.88
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,11-diethyl-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-diethyl-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-diethyl-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 5279597) is 3,11-diethyl-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-diethyl-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-diethyl-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 CCc1nnc2n1-c1ccccc1-n1c(CC)nnc1C2.
What is the InChIKey of 3,11-diethyl-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 INOAZHRHJVUKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6/c1-3-12-16-18-14-9-15-19-17-13(4-2)21(15)11-8-6-5-7-10(11)20(12)14/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3,11-diethyl-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-diethyl-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 280.34 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-diethyl-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 5279597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).