1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C38H36N2O5 — CID 54250616

About 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 54250616) has the molecular formula C38H36N2O5 and a molecular weight of 600.72 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

• Compound Name: 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• PubChem CID: 54250616
• Molecular Formula: C38H36N2O5
• Molecular Weight: 600.72 g/mol
• Exact Mass: 600.26
• IUPAC Name: 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
• SMILES: C=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(-n4c(O)c5c(c4O)C4(CCC=C)C=CC5C4)cc3)cc2)c1O
• InChI: InChI=1S/C38H36N2O5/c1-3-5-17-37-19-15-23(21-37)29-31(37)35(43)39(33(29)41)25-7-11-27(12-8-25)45-28-13-9-26(10-14-28)40-34(42)30-24-16-20-38(22-24,18-6-4-2)32(30)36(40)44/h3-4,7-16,19-20,23-24,41-44H,1-2,5-6,17-18,21-22H2
• InChIKey: QWLRFXVEUZUJLA-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 100.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.72
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The IUPAC name of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 54250616) is 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

What is the SMILES notation for 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The canonical SMILES for 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C=CCCC12C=CC(C1)c1c2c(O)n(-c2ccc(Oc3ccc(-n4c(O)c5c(c4O)C4(CCC=C)C=CC5C4)cc3)cc2)c1O.

What is the InChIKey of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

The InChIKey is QWLRFXVEUZUJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O5/c1-3-5-17-37-19-15-23(21-37)29-31(37)35(43)39(33(29)41)25-7-11-27(12-8-25)45-28-13-9-26(10-14-28)40-34(42)30-24-16-20-38(22-24,18-6-4-2)32(30)36(40)44/h3-4,7-16,19-20,23-24,41-44H,1-2,5-6,17-18,21-22H2.

What are the key properties of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?

1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 600.72 g/mol, XLogP of 8.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 54250616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).