3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene

C16H19N5 — CID 136841330

IUPAC3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
SMILESCc1ccc(C2CCNc3c4c(C)nn(C)c4nn32)cc1
InChIInChI=1S/C16H19N5/c1-10-4-6-12(7-5-10)13-8-9-17-15-14-11(2)18-20(3)16(14)19-21(13)15/h4-7,13,17H,8-9H2,1-3H3
InChIKeyBXVHICOESIAISJ-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.79
Rot. Bonds1

About 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene

3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene (PubChem CID 136841330) has the molecular formula C16H19N5 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene.

Molecular Properties

Compound Name3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
PubChem CID136841330
Molecular FormulaC16H19N5
Molecular Weight281.36 g/mol
Exact Mass281.16
IUPAC Name3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
SMILESCc1ccc(C2CCNc3c4c(C)nn(C)c4nn32)cc1
InChIInChI=1S/C16H19N5/c1-10-4-6-12(7-5-10)13-8-9-17-15-14-11(2)18-20(3)16(14)19-21(13)15/h4-7,13,17H,8-9H2,1-3H3
InChIKeyBXVHICOESIAISJ-UHFFFAOYSA-N
XLogP2.79
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The IUPAC name of 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene (CID 136841330) is 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene.
What is the SMILES notation for 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The canonical SMILES for 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene is Cc1ccc(C2CCNc3c4c(C)nn(C)c4nn32)cc1.
What is the InChIKey of 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The InChIKey is BXVHICOESIAISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5/c1-10-4-6-12(7-5-10)13-8-9-17-15-14-11(2)18-20(3)16(14)19-21(13)15/h4-7,13,17H,8-9H2,1-3H3.
What are the key properties of 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene has a molecular weight of 281.36 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-9-(4-methylphenyl)-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene is sourced from PubChem (CID 136841330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).