3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene

C16H16N4 — CID 177335859

IUPAC3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
SMILESCN1N=NC2c3ccccc3NCc3ccccc3C21
InChIInChI=1S/C16H16N4/c1-20-16-12-7-3-2-6-11(12)10-17-14-9-5-4-8-13(14)15(16)18-19-20/h2-9,15-17H,10H2,1H3
InChIKeyIJRLRAOPBFZXIV-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.71
Rot. Bonds

About 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene

3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene (PubChem CID 177335859) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene.

Molecular Properties

Compound Name3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
PubChem CID177335859
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene
SMILESCN1N=NC2c3ccccc3NCc3ccccc3C21
InChIInChI=1S/C16H16N4/c1-20-16-12-7-3-2-6-11(12)10-17-14-9-5-4-8-13(14)15(16)18-19-20/h2-9,15-17H,10H2,1H3
InChIKeyIJRLRAOPBFZXIV-UHFFFAOYSA-N
XLogP3.71
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
The IUPAC name of 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene (CID 177335859) is 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene.
What is the SMILES notation for 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
The canonical SMILES for 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene is CN1N=NC2c3ccccc3NCc3ccccc3C21.
What is the InChIKey of 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
The InChIKey is IJRLRAOPBFZXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4/c1-20-16-12-7-3-2-6-11(12)10-17-14-9-5-4-8-13(14)15(16)18-19-20/h2-9,15-17H,10H2,1H3.
What are the key properties of 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene?
3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene has a molecular weight of 264.33 g/mol, XLogP of 3.71, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),4,7,9,11,15,17-heptaene is sourced from PubChem (CID 177335859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).