5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C21H18N4O — CID 87623768

IUPAC5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESC#CCOc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C21H18N4O/c1-5-12-26-18-11-10-17-21(24-18)25-19(14(3)22-17)15(4)23-20(25)16-9-7-6-8-13(16)2/h1,6-11H,12H2,2-4H3
InChIKeyZAVVZZDLXRWIRB-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.88
Rot. Bonds3

About 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 87623768) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID87623768
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESC#CCOc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIInChI=1S/C21H18N4O/c1-5-12-26-18-11-10-17-21(24-18)25-19(14(3)22-17)15(4)23-20(25)16-9-7-6-8-13(16)2/h1,6-11H,12H2,2-4H3
InChIKeyZAVVZZDLXRWIRB-UHFFFAOYSA-N
XLogP3.88
TPSA52.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene 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 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 87623768) is 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is C#CCOc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1.
What is the InChIKey of 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is ZAVVZZDLXRWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-5-12-26-18-11-10-17-21(24-18)25-19(14(3)22-17)15(4)23-20(25)16-9-7-6-8-13(16)2/h1,6-11H,12H2,2-4H3.
What are the key properties of 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 342.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-(2-methylphenyl)-12-prop-2-ynoxy-2,4,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 87623768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).