12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine

C13H14N8O — CID 10859484

IUPAC12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine
SMILESCCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIInChI=1S/C13H14N8O/c1-3-15-11-8-10(18-20(11)2)17-13(14)21-12(8)16-9(19-21)7-5-4-6-22-7/h4-6,15H,3H2,1-2H3,(H2,14,17,18)
InChIKeyRUQBAFIWHCWACH-UHFFFAOYSA-N
MW298.31 g/mol
LogP1.28
Rot. Bonds3

About 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine

12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine (PubChem CID 10859484) has the molecular formula C13H14N8O and a molecular weight of 298.31 g/mol. Its IUPAC name is 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine.

Molecular Properties

Compound Name12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine
PubChem CID10859484
Molecular FormulaC13H14N8O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine
SMILESCCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C
InChIInChI=1S/C13H14N8O/c1-3-15-11-8-10(18-20(11)2)17-13(14)21-12(8)16-9(19-21)7-5-4-6-22-7/h4-6,15H,3H2,1-2H3,(H2,14,17,18)
InChIKeyRUQBAFIWHCWACH-UHFFFAOYSA-N
XLogP1.28
TPSA112.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine?
The IUPAC name of 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine (CID 10859484) is 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine.
What is the SMILES notation for 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine?
The canonical SMILES for 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine is CCNc1c2c(nc(N)n3nc(-c4ccco4)nc23)nn1C.
What is the InChIKey of 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine?
The InChIKey is RUQBAFIWHCWACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O/c1-3-15-11-8-10(18-20(11)2)17-13(14)21-12(8)16-9(19-21)7-5-4-6-22-7/h4-6,15H,3H2,1-2H3,(H2,14,17,18).
What are the key properties of 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine?
12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine has a molecular weight of 298.31 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-N-ethyl-4-(furan-2-yl)-11-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,9-pentaene-7,12-diamine is sourced from PubChem (CID 10859484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).