(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C33H24BrN3O3 — CID 3037962

IUPAC(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1NC(=O)C2(Br)C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C12
InChIInChI=1S/C33H24BrN3O3/c34-32-22-19-23(33(40,21-13-5-2-6-14-21)25-16-8-10-18-36-25)28(29(32)30(38)37-31(32)39)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-35-24/h1-19,22,28-29,40H,(H,37,38,39)/b27-26+
InChIKeyRAEZGSPQPBJJRV-CYYJNZCTSA-N
MW590.48 g/mol
LogP4.81
Rot. Bonds5

About (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 3037962) has the molecular formula C33H24BrN3O3 and a molecular weight of 590.48 g/mol. Its IUPAC name is (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID3037962
Molecular FormulaC33H24BrN3O3
Molecular Weight590.48 g/mol
Exact Mass589.10
IUPAC Name(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1NC(=O)C2(Br)C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C12
InChIInChI=1S/C33H24BrN3O3/c34-32-22-19-23(33(40,21-13-5-2-6-14-21)25-16-8-10-18-36-25)28(29(32)30(38)37-31(32)39)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-35-24/h1-19,22,28-29,40H,(H,37,38,39)/b27-26+
InChIKeyRAEZGSPQPBJJRV-CYYJNZCTSA-N
XLogP4.81
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.48
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-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 (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 3037962) is (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1NC(=O)C2(Br)C3C=C(C(O)(c4ccccc4)c4ccccn4)C(/C3=C(\c3ccccc3)c3ccccn3)C12.
What is the InChIKey of (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RAEZGSPQPBJJRV-CYYJNZCTSA-N. The full InChI is InChI=1S/C33H24BrN3O3/c34-32-22-19-23(33(40,21-13-5-2-6-14-21)25-16-8-10-18-36-25)28(29(32)30(38)37-31(32)39)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-35-24/h1-19,22,28-29,40H,(H,37,38,39)/b27-26+.
What are the key properties of (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 590.48 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-2-bromo-8-(hydroxy-phenyl-pyridin-2-ylmethyl)-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 3037962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).