2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C22H23N3O2 — CID 3687113

IUPAC2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(C)C2=O)cc1
InChIInChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)25-20(26)18-19(16-7-4-3-5-8-16)23-13-6-14-24(23)22(18,2)21(25)27/h3-5,7-12,18-19H,6,13-14H2,1-2H3
InChIKeyMXXRRQYMHUVGHJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.92
Rot. Bonds2

About 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 3687113) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID3687113
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(C)C2=O)cc1
InChIInChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)25-20(26)18-19(16-7-4-3-5-8-16)23-13-6-14-24(23)22(18,2)21(25)27/h3-5,7-12,18-19H,6,13-14H2,1-2H3
InChIKeyMXXRRQYMHUVGHJ-UHFFFAOYSA-N
XLogP2.92
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 3687113) is 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is Cc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(C)C2=O)cc1.
What is the InChIKey of 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is MXXRRQYMHUVGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-15-9-11-17(12-10-15)25-20(26)18-19(16-7-4-3-5-8-16)23-13-6-14-24(23)22(18,2)21(25)27/h3-5,7-12,18-19H,6,13-14H2,1-2H3.
What are the key properties of 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 361.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylphenyl)-7-phenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 3687113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).