bis(but-1-ene);4-[4-[[4-(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

C39H42N2O4 — CID 162203371

About bis(but-1-ene);4-[4-[[4-(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

bis(but-1-ene);4-[4-[[4-(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 162203371) has the molecular formula C39H42N2O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is bis(but-1-ene);4-[4-[[4-(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: bis(but-1-ene);4-[4-[[4-(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: 162203371
• Molecular Formula: C39H42N2O4
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.31
• IUPAC Name: bis(but-1-ene);4-[4-[[4-(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=CCC.C=CCC.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1
• InChI: InChI=1S/C31H26N2O4.2C4H8/c34-28-24-18-5-6-19(14-18)25(24)29(35)32(28)22-9-1-16(2-10-22)13-17-3-11-23(12-4-17)33-30(36)26-20-7-8-21(15-20)27(26)31(33)37;2*1-3-4-2/h1-12,18-21,24-27H,13-15H2;2*3H,1,4H2,2H3
• InChIKey: ZRWJAIUQGYEVDE-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	7.07
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 bis(but-1-ene);4-[4-[[4-(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 bis(but-1-ene);4-[4-[[4-(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 162203371) is bis(but-1-ene);4-[4-[[4-(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 bis(but-1-ene);4-[4-[[4-(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 bis(but-1-ene);4-[4-[[4-(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=CCC.C=CCC.O=C1C2C3C=CC(C3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1.

What is the InChIKey of bis(but-1-ene);4-[4-[[4-(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 ZRWJAIUQGYEVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O4.2C4H8/c34-28-24-18-5-6-19(14-18)25(24)29(35)32(28)22-9-1-16(2-10-22)13-17-3-11-23(12-4-17)33-30(36)26-20-7-8-21(15-20)27(26)31(33)37;2*1-3-4-2/h1-12,18-21,24-27H,13-15H2;2*3H,1,4H2,2H3.

What are the key properties of bis(but-1-ene);4-[4-[[4-(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?

bis(but-1-ene);4-[4-[[4-(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 602.78 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bis(but-1-ene);4-[4-[[4-(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 162203371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).