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

C16H16N6O — CID 753570

IUPAC5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(C)c1OCc1nnc2c3cnn(C)c3ncn12
InChIInChI=1S/C16H16N6O/c1-10-5-4-6-11(2)14(10)23-8-13-19-20-16-12-7-18-21(3)15(12)17-9-22(13)16/h4-7,9H,8H2,1-3H3
InChIKeySYTDPSBDGWHMAI-UHFFFAOYSA-N
MW308.35 g/mol
LogP2.21
Rot. Bonds3

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

5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 753570) has the molecular formula C16H16N6O and a molecular weight of 308.35 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID753570
Molecular FormulaC16H16N6O
Molecular Weight308.35 g/mol
Exact Mass308.14
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCc1cccc(C)c1OCc1nnc2c3cnn(C)c3ncn12
InChIInChI=1S/C16H16N6O/c1-10-5-4-6-11(2)14(10)23-8-13-19-20-16-12-7-18-21(3)15(12)17-9-22(13)16/h4-7,9H,8H2,1-3H3
InChIKeySYTDPSBDGWHMAI-UHFFFAOYSA-N
XLogP2.21
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-10-methyl-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-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 753570) is 5-[(2,6-dimethylphenoxy)methyl]-10-methyl-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-[(2,6-dimethylphenoxy)methyl]-10-methyl-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-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Cc1cccc(C)c1OCc1nnc2c3cnn(C)c3ncn12.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is SYTDPSBDGWHMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-10-5-4-6-11(2)14(10)23-8-13-19-20-16-12-7-18-21(3)15(12)17-9-22(13)16/h4-7,9H,8H2,1-3H3.
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-10-methyl-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
5-[(2,6-dimethylphenoxy)methyl]-10-methyl-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 308.35 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-10-methyl-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 753570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).