(2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide

C14H14Br2N2O3 — CID 58125520

IUPAC(2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide
SMILESC=C/C(O)=C(Br)\C=C\C(=O)N(C)c1cc(Br)cnc1OC
InChIInChI=1S/C14H14Br2N2O3/c1-4-12(19)10(16)5-6-13(20)18(2)11-7-9(15)8-17-14(11)21-3/h4-8,19H,1H2,2-3H3/b6-5+,12-10-
InChIKeyMLWVQIBINZTCAY-NARAHQAKSA-N
MW418.09 g/mol
LogP3.72
Rot. Bonds5

About (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide

(2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide (PubChem CID 58125520) has the molecular formula C14H14Br2N2O3 and a molecular weight of 418.09 g/mol. Its IUPAC name is (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide
PubChem CID58125520
Molecular FormulaC14H14Br2N2O3
Molecular Weight418.09 g/mol
Exact Mass415.94
IUPAC Name(2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide
SMILESC=C/C(O)=C(Br)\C=C\C(=O)N(C)c1cc(Br)cnc1OC
InChIInChI=1S/C14H14Br2N2O3/c1-4-12(19)10(16)5-6-13(20)18(2)11-7-9(15)8-17-14(11)21-3/h4-8,19H,1H2,2-3H3/b6-5+,12-10-
InChIKeyMLWVQIBINZTCAY-NARAHQAKSA-N
XLogP3.72
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.09
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide 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 (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide (CID 58125520) is (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide is C=C/C(O)=C(Br)\C=C\C(=O)N(C)c1cc(Br)cnc1OC.
What is the InChIKey of (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide?
The InChIKey is MLWVQIBINZTCAY-NARAHQAKSA-N. The full InChI is InChI=1S/C14H14Br2N2O3/c1-4-12(19)10(16)5-6-13(20)18(2)11-7-9(15)8-17-14(11)21-3/h4-8,19H,1H2,2-3H3/b6-5+,12-10-.
What are the key properties of (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide?
(2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide has a molecular weight of 418.09 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-bromo-N-(5-bromo-2-methoxy-3-pyridinyl)-5-hydroxy-N-methylhepta-2,4,6-trienamide is sourced from PubChem (CID 58125520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).