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

C38H36N2O5 — CID 67741116

IUPAC1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCCC12C=CC(C1)C1C(=O)N(c3ccc(Oc4ccc(N5C(=O)C6C7C=CC(CCC=C)(C7)C6C5=O)cc4)cc3)C(=O)C12
InChIInChI=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/h3-4,7-16,19-20,23-24,29-32H,1-2,5-6,17-18,21-22H2
InChIKeyTYQCZUBZAZVXLD-UHFFFAOYSA-N
MW600.72 g/mol
LogP6.77
Rot. Bonds10

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

1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 67741116) 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-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID67741116
Molecular FormulaC38H36N2O5
Molecular Weight600.72 g/mol
Exact Mass600.26
IUPAC Name1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESC=CCCC12C=CC(C1)C1C(=O)N(c3ccc(Oc4ccc(N5C(=O)C6C7C=CC(CCC=C)(C7)C6C5=O)cc4)cc3)C(=O)C12
InChIInChI=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/h3-4,7-16,19-20,23-24,29-32H,1-2,5-6,17-18,21-22H2
InChIKeyTYQCZUBZAZVXLD-UHFFFAOYSA-N
XLogP6.77
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 67741116) is 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is C=CCCC12C=CC(C1)C1C(=O)N(c3ccc(Oc4ccc(N5C(=O)C6C7C=CC(CCC=C)(C7)C6C5=O)cc4)cc3)C(=O)C12.
What is the InChIKey of 1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is TYQCZUBZAZVXLD-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/h3-4,7-16,19-20,23-24,29-32H,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-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1-but-3-enyl-4-[4-[4-(1-but-3-enyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 600.72 g/mol, XLogP of 6.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 67741116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).