4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C21H18N6O — CID 135568149

IUPAC4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(OCc2cccc(-c3nc4c5cn[nH]c5ncn4n3)c2)c(C)c1
InChIInChI=1S/C21H18N6O/c1-13-6-7-18(14(2)8-13)28-11-15-4-3-5-16(9-15)19-24-21-17-10-23-25-20(17)22-12-27(21)26-19/h3-10,12H,11H2,1-2H3,(H,23,25)
InChIKeyBPUMUDCSHMEUGL-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.86
Rot. Bonds4

About 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135568149) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135568149
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1ccc(OCc2cccc(-c3nc4c5cn[nH]c5ncn4n3)c2)c(C)c1
InChIInChI=1S/C21H18N6O/c1-13-6-7-18(14(2)8-13)28-11-15-4-3-5-16(9-15)19-24-21-17-10-23-25-20(17)22-12-27(21)26-19/h3-10,12H,11H2,1-2H3,(H,23,25)
InChIKeyBPUMUDCSHMEUGL-UHFFFAOYSA-N
XLogP3.86
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135568149) is 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1ccc(OCc2cccc(-c3nc4c5cn[nH]c5ncn4n3)c2)c(C)c1.
What is the InChIKey of 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is BPUMUDCSHMEUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-13-6-7-18(14(2)8-13)28-11-15-4-3-5-16(9-15)19-24-21-17-10-23-25-20(17)22-12-27(21)26-19/h3-10,12H,11H2,1-2H3,(H,23,25).
What are the key properties of 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 370.42 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135568149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).