3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

C22H23N3O2 — CID 110535040

IUPAC3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCOc1cccc(-c2n[nH]c3c2N2CCC3CC2)c1OCc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-26-18-9-5-8-17(22(18)27-14-15-6-3-2-4-7-15)20-21-19(23-24-20)16-10-12-25(21)13-11-16/h2-9,16H,10-14H2,1H3,(H,23,24)
InChIKeyIIXWHORVOOEFDQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.36
Rot. Bonds5

About 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene

3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (PubChem CID 110535040) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.

Molecular Properties

Compound Name3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
PubChem CID110535040
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene
SMILESCOc1cccc(-c2n[nH]c3c2N2CCC3CC2)c1OCc1ccccc1
InChIInChI=1S/C22H23N3O2/c1-26-18-9-5-8-17(22(18)27-14-15-6-3-2-4-7-15)20-21-19(23-24-20)16-10-12-25(21)13-11-16/h2-9,16H,10-14H2,1H3,(H,23,24)
InChIKeyIIXWHORVOOEFDQ-UHFFFAOYSA-N
XLogP4.36
TPSA50.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene 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 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The IUPAC name of 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene (CID 110535040) is 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene.
What is the SMILES notation for 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The canonical SMILES for 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is COc1cccc(-c2n[nH]c3c2N2CCC3CC2)c1OCc1ccccc1.
What is the InChIKey of 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
The InChIKey is IIXWHORVOOEFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-26-18-9-5-8-17(22(18)27-14-15-6-3-2-4-7-15)20-21-19(23-24-20)16-10-12-25(21)13-11-16/h2-9,16H,10-14H2,1H3,(H,23,24).
What are the key properties of 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene?
3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene has a molecular weight of 361.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-2-phenylmethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-diene is sourced from PubChem (CID 110535040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).