3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene

C18H22N4 — CID 12751416

IUPAC3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene
SMILESCc1nn(C)c2c1C(c1ccccc1)=NCC1CCCCN21
InChIInChI=1S/C18H22N4/c1-13-16-17(14-8-4-3-5-9-14)19-12-15-10-6-7-11-22(15)18(16)21(2)20-13/h3-5,8-9,15H,6-7,10-12H2,1-2H3
InChIKeyGTVRBDXNWBDDGU-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.94
Rot. Bonds1

About 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene

3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene (PubChem CID 12751416) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene.

Molecular Properties

Compound Name3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene
PubChem CID12751416
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene
SMILESCc1nn(C)c2c1C(c1ccccc1)=NCC1CCCCN21
InChIInChI=1S/C18H22N4/c1-13-16-17(14-8-4-3-5-9-14)19-12-15-10-6-7-11-22(15)18(16)21(2)20-13/h3-5,8-9,15H,6-7,10-12H2,1-2H3
InChIKeyGTVRBDXNWBDDGU-UHFFFAOYSA-N
XLogP2.94
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene?
The IUPAC name of 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene (CID 12751416) is 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene.
What is the SMILES notation for 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene?
The canonical SMILES for 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene is Cc1nn(C)c2c1C(c1ccccc1)=NCC1CCCCN21.
What is the InChIKey of 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene?
The InChIKey is GTVRBDXNWBDDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c1-13-16-17(14-8-4-3-5-9-14)19-12-15-10-6-7-11-22(15)18(16)21(2)20-13/h3-5,8-9,15H,6-7,10-12H2,1-2H3.
What are the key properties of 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene?
3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene has a molecular weight of 294.40 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-7-phenyl-1,3,4,8-tetrazatricyclo[8.4.0.02,6]tetradeca-2(6),4,7-triene is sourced from PubChem (CID 12751416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).