8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene

C14H13N5 — CID 947806

IUPAC8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene
SMILESCCc1nc2cc(C)nn2c2nc3ccccc3n12
InChIInChI=1S/C14H13N5/c1-3-12-16-13-8-9(2)17-19(13)14-15-10-6-4-5-7-11(10)18(12)14/h4-8H,3H2,1-2H3
InChIKeyWCLXSBNGFKBQMT-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.40
Rot. Bonds1

About 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene

8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene (PubChem CID 947806) has the molecular formula C14H13N5 and a molecular weight of 251.29 g/mol. Its IUPAC name is 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene.

Molecular Properties

Compound Name8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene
PubChem CID947806
Molecular FormulaC14H13N5
Molecular Weight251.29 g/mol
Exact Mass251.12
IUPAC Name8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene
SMILESCCc1nc2cc(C)nn2c2nc3ccccc3n12
InChIInChI=1S/C14H13N5/c1-3-12-16-13-8-9(2)17-19(13)14-15-10-6-4-5-7-11(10)18(12)14/h4-8H,3H2,1-2H3
InChIKeyWCLXSBNGFKBQMT-UHFFFAOYSA-N
XLogP2.40
TPSA47.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene?
The IUPAC name of 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene (CID 947806) is 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene.
What is the SMILES notation for 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene?
The canonical SMILES for 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene is CCc1nc2cc(C)nn2c2nc3ccccc3n12.
What is the InChIKey of 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene?
The InChIKey is WCLXSBNGFKBQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5/c1-3-12-16-13-8-9(2)17-19(13)14-15-10-6-4-5-7-11(10)18(12)14/h4-8H,3H2,1-2H3.
What are the key properties of 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene?
8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene has a molecular weight of 251.29 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-4-methyl-2,3,7,9,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),3,5,7,10,12,14-heptaene is sourced from PubChem (CID 947806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).