5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C17H16N4 — CID 91810752

IUPAC5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C17H16N4/c1-12-10-16-15(8-9-17-19-18-13(2)21(16)17)20(12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyPPXVOBSOXXTWGU-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.35
Rot. Bonds2

About 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 91810752) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID91810752
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C17H16N4/c1-12-10-16-15(8-9-17-19-18-13(2)21(16)17)20(12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3
InChIKeyPPXVOBSOXXTWGU-UHFFFAOYSA-N
XLogP3.35
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 91810752) is 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is PPXVOBSOXXTWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4/c1-12-10-16-15(8-9-17-19-18-13(2)21(16)17)20(12)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3.
What are the key properties of 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 276.34 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 91810752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).