8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C39H38N2O4 — CID 135194460

About 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 135194460) has the molecular formula C39H38N2O4 and a molecular weight of 598.74 g/mol. Its IUPAC name is 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

• Compound Name: 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• PubChem CID: 135194460
• Molecular Formula: C39H38N2O4
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.28
• IUPAC Name: 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• SMILES: C=CCCC12C=CC(C1)C1C(=O)N(c3ccc(Cc4ccc(N5C(=O)C6C7C=C(C(C)C=C)C(C7)C6C5=O)cc4)cc3)C(=O)C12
• InChI: InChI=1S/C39H38N2O4/c1-4-6-16-39-17-15-25(21-39)32-34(39)38(45)41(36(32)43)28-13-9-24(10-14-28)18-23-7-11-27(12-8-23)40-35(42)31-26-19-29(22(3)5-2)30(20-26)33(31)37(40)44/h4-5,7-15,17,19,22,25-26,30-34H,1-2,6,16,18,20-21H2,3H3
• InChIKey: MOBGTARHAOMCJK-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
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 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The IUPAC name of 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 135194460) is 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

What is the SMILES notation for 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The canonical SMILES for 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCCC12C=CC(C1)C1C(=O)N(c3ccc(Cc4ccc(N5C(=O)C6C7C=C(C(C)C=C)C(C7)C6C5=O)cc4)cc3)C(=O)C12.

What is the InChIKey of 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

The InChIKey is MOBGTARHAOMCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O4/c1-4-6-16-39-17-15-25(21-39)32-34(39)38(45)41(36(32)43)28-13-9-24(10-14-28)18-23-7-11-27(12-8-23)40-35(42)31-26-19-29(22(3)5-2)30(20-26)33(31)37(40)44/h4-5,7-15,17,19,22,25-26,30-34H,1-2,6,16,18,20-21H2,3H3.

What are the key properties of 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?

8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 598.74 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-but-3-en-2-yl-4-[4-[[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 135194460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).