4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H31NO2 — CID 78182252

IUPAC4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)C3C4C=CC(C4)C3(C)C2=O)c1
InChIInChI=1S/C24H31NO2/c1-22(2,3)15-10-11-17(23(4,5)6)18(13-15)25-20(26)19-14-8-9-16(12-14)24(19,7)21(25)27/h8-11,13-14,16,19H,12H2,1-7H3
InChIKeyRSTSNKZFTDWTIK-UHFFFAOYSA-N
MW365.52 g/mol
LogP4.98
Rot. Bonds1

About 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 78182252) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID78182252
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)C3C4C=CC(C4)C3(C)C2=O)c1
InChIInChI=1S/C24H31NO2/c1-22(2,3)15-10-11-17(23(4,5)6)18(13-15)25-20(26)19-14-8-9-16(12-14)24(19,7)21(25)27/h8-11,13-14,16,19H,12H2,1-7H3
InChIKeyRSTSNKZFTDWTIK-UHFFFAOYSA-N
XLogP4.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 78182252) is 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)C3C4C=CC(C4)C3(C)C2=O)c1.
What is the InChIKey of 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RSTSNKZFTDWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO2/c1-22(2,3)15-10-11-17(23(4,5)6)18(13-15)25-20(26)19-14-8-9-16(12-14)24(19,7)21(25)27/h8-11,13-14,16,19H,12H2,1-7H3.
What are the key properties of 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 365.52 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 78182252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).