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

C21H18N6O2 — CID 2015946

IUPAC10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1cc(OC)cc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1
InChIInChI=1S/C21H18N6O2/c1-28-16-8-15(9-17(10-16)29-2)19-24-21-18-11-23-26(12-14-6-4-3-5-7-14)20(18)22-13-27(21)25-19/h3-11,13H,12H2,1-2H3
InChIKeyPMOVGZAPNWJUMV-UHFFFAOYSA-N
MW386.42 g/mol
LogP3.21
Rot. Bonds5

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

10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 2015946) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID2015946
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1cc(OC)cc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1
InChIInChI=1S/C21H18N6O2/c1-28-16-8-15(9-17(10-16)29-2)19-24-21-18-11-23-26(12-14-6-4-3-5-7-14)20(18)22-13-27(21)25-19/h3-11,13H,12H2,1-2H3
InChIKeyPMOVGZAPNWJUMV-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-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 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 2015946) is 10-benzyl-4-(3,5-dimethoxyphenyl)-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 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1cc(OC)cc(-c2nc3c4cnn(Cc5ccccc5)c4ncn3n2)c1.
What is the InChIKey of 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is PMOVGZAPNWJUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-28-16-8-15(9-17(10-16)29-2)19-24-21-18-11-23-26(12-14-6-4-3-5-7-14)20(18)22-13-27(21)25-19/h3-11,13H,12H2,1-2H3.
What are the key properties of 10-benzyl-4-(3,5-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-benzyl-4-(3,5-dimethoxyphenyl)-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 386.42 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-4-(3,5-dimethoxyphenyl)-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 2015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).