(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide

C33H37N3O4 — CID 23958146

About (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide

(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide (PubChem CID 23958146) has the molecular formula C33H37N3O4 and a molecular weight of 539.68 g/mol. Its IUPAC name is (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide.

Molecular Properties

• Compound Name: (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide
• PubChem CID: 23958146
• Molecular Formula: C33H37N3O4
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.28
• IUPAC Name: (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide
• SMILES: CO[C@H](c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1
• InChI: InChI=1S/C33H37N3O4/c1-25(10-9-15-31(38)35(22-23-37)24-26-11-5-3-6-12-26)33(40-2)28-16-18-29(19-17-28)36-32(39)21-20-30(34-36)27-13-7-4-8-14-27/h3-14,16-19,25,33,37H,15,20-24H2,1-2H3/b10-9+/t25-,33+/m1/s1
• InChIKey: GEBNMPODDIQKQE-KUOZDHMTSA-N
• XLogP: 5.51
• TPSA: 82.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide?

The IUPAC name of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide (CID 23958146) is (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide.

What is the SMILES notation for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide?

The canonical SMILES for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide is CO[C@H](c1ccc(N2N=C(c3ccccc3)CCC2=O)cc1)[C@H](C)/C=C/CC(=O)N(CCO)Cc1ccccc1.

What is the InChIKey of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide?

The InChIKey is GEBNMPODDIQKQE-KUOZDHMTSA-N. The full InChI is InChI=1S/C33H37N3O4/c1-25(10-9-15-31(38)35(22-23-37)24-26-11-5-3-6-12-26)33(40-2)28-16-18-29(19-17-28)36-32(39)21-20-30(34-36)27-13-7-4-8-14-27/h3-14,16-19,25,33,37H,15,20-24H2,1-2H3/b10-9+/t25-,33+/m1/s1.

What are the key properties of (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide?

(E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide has a molecular weight of 539.68 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,5R,6S)-N-benzyl-N-(2-hydroxyethyl)-6-methoxy-5-methyl-6-[4-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)phenyl]hex-3-enamide is sourced from PubChem (CID 23958146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).