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

C18H18N4 — CID 118159626

IUPAC4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1CCc1ccccc1
InChIInChI=1S/C18H18N4/c1-13-12-17-16(8-9-18-20-19-14(2)22(17)18)21(13)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyZHZRULLKSBVNSO-UHFFFAOYSA-N
MW290.37 g/mol
LogP3.54
Rot. Bonds3

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

4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 118159626) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID118159626
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCc1cc2c(ccc3nnc(C)n32)n1CCc1ccccc1
InChIInChI=1S/C18H18N4/c1-13-12-17-16(8-9-18-20-19-14(2)22(17)18)21(13)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3
InChIKeyZHZRULLKSBVNSO-UHFFFAOYSA-N
XLogP3.54
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 118159626) is 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1cc2c(ccc3nnc(C)n32)n1CCc1ccccc1.
What is the InChIKey of 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ZHZRULLKSBVNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4/c1-13-12-17-16(8-9-18-20-19-14(2)22(17)18)21(13)11-10-15-6-4-3-5-7-15/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 290.37 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dimethyl-5-(2-phenylethyl)-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 118159626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).