2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

C21H21N3O2 — CID 4639924

IUPAC2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCC12C(=O)N(c3ccccc3)C(=O)C1C(c1ccccc1)N1CCCN12
InChIInChI=1S/C21H21N3O2/c1-21-17(19(25)24(20(21)26)16-11-6-3-7-12-16)18(15-9-4-2-5-10-15)22-13-8-14-23(21)22/h2-7,9-12,17-18H,8,13-14H2,1H3
InChIKeyNBIADNCGQLITLE-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.61
Rot. Bonds2

About 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione

2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (PubChem CID 4639924) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.

Molecular Properties

Compound Name2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
PubChem CID4639924
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
SMILESCC12C(=O)N(c3ccccc3)C(=O)C1C(c1ccccc1)N1CCCN12
InChIInChI=1S/C21H21N3O2/c1-21-17(19(25)24(20(21)26)16-11-6-3-7-12-16)18(15-9-4-2-5-10-15)22-13-8-14-23(21)22/h2-7,9-12,17-18H,8,13-14H2,1H3
InChIKeyNBIADNCGQLITLE-UHFFFAOYSA-N
XLogP2.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.61
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-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The IUPAC name of 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione (CID 4639924) is 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione.
What is the SMILES notation for 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The canonical SMILES for 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is CC12C(=O)N(c3ccccc3)C(=O)C1C(c1ccccc1)N1CCCN12.
What is the InChIKey of 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
The InChIKey is NBIADNCGQLITLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-21-17(19(25)24(20(21)26)16-11-6-3-7-12-16)18(15-9-4-2-5-10-15)22-13-8-14-23(21)22/h2-7,9-12,17-18H,8,13-14H2,1H3.
What are the key properties of 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione?
2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,7-diphenyl-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione is sourced from PubChem (CID 4639924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).