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

C21H18N6O2 — CID 1079805

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nnc3c4cnn(-c5ccccc5)c4ncn23)cc1OC
InChIInChI=1S/C21H18N6O2/c1-28-17-9-8-14(10-18(17)29-2)11-19-24-25-21-16-12-23-27(15-6-4-3-5-7-15)20(16)22-13-26(19)21/h3-10,12-13H,11H2,1-2H3
InChIKeyGHCIJJNHOMJVNZ-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.07
Rot. Bonds5

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

5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 1079805) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID1079805
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nnc3c4cnn(-c5ccccc5)c4ncn23)cc1OC
InChIInChI=1S/C21H18N6O2/c1-28-17-9-8-14(10-18(17)29-2)11-19-24-25-21-16-12-23-27(15-6-4-3-5-7-15)20(16)22-13-26(19)21/h3-10,12-13H,11H2,1-2H3
InChIKeyGHCIJJNHOMJVNZ-UHFFFAOYSA-N
XLogP3.07
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-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 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 1079805) is 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(Cc2nnc3c4cnn(-c5ccccc5)c4ncn23)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is GHCIJJNHOMJVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-28-17-9-8-14(10-18(17)29-2)11-19-24-25-21-16-12-23-27(15-6-4-3-5-7-15)20(16)22-13-26(19)21/h3-10,12-13H,11H2,1-2H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 386.42 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-10-phenyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 1079805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).