4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C35H44N2O4 — CID 160916032

About 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 160916032) has the molecular formula C35H44N2O4 and a molecular weight of 556.75 g/mol. Its IUPAC name is 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 160916032
• Molecular Formula: C35H44N2O4
• Molecular Weight: 556.75 g/mol
• Exact Mass: 556.33
• IUPAC Name: 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: C=CCC.C=CCC.CCc1cccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C1NC(=O)C2C3C=CC(C3)C12
• InChI: InChI=1S/C18H19NO2.C9H9NO2.2C4H8/c1-2-11-4-3-5-12(8-11)10-19-17(20)15-13-6-7-14(9-13)16(15)18(19)21;11-8-6-4-1-2-5(3-4)7(6)9(12)10-8;2*1-3-4-2/h3-8,13-16H,2,9-10H2,1H3;1-2,4-7H,3H2,(H,10,11,12);2*3H,1,4H2,2H3
• InChIKey: SRKKLEHTCFVOLP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.75
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 160916032) is 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCC.C=CCC.CCc1cccc(CN2C(=O)C3C4C=CC(C4)C3C2=O)c1.O=C1NC(=O)C2C3C=CC(C3)C12.

What is the InChIKey of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is SRKKLEHTCFVOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2.C9H9NO2.2C4H8/c1-2-11-4-3-5-12(8-11)10-19-17(20)15-13-6-7-14(9-13)16(15)18(19)21;11-8-6-4-1-2-5(3-4)7(6)9(12)10-8;2*1-3-4-2/h3-8,13-16H,2,9-10H2,1H3;1-2,4-7H,3H2,(H,10,11,12);2*3H,1,4H2,2H3.

What are the key properties of 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 556.75 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;bis(but-1-ene);4-[(3-ethylphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 160916032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).