3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C22H25Br2N3O2 — CID 50858412

About 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 50858412) has the molecular formula C22H25Br2N3O2 and a molecular weight of 523.27 g/mol. Its IUPAC name is 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 50858412
• Molecular Formula: C22H25Br2N3O2
• Molecular Weight: 523.27 g/mol
• Exact Mass: 521.03
• IUPAC Name: 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: Cc1cc2c(cc1/C=N\NC(=O)c1cc(Br)c(O)c(Br)c1)C(C)CC(C)(C)N2C
• InChI: InChI=1S/C22H25Br2N3O2/c1-12-6-19-16(13(2)10-22(3,4)27(19)5)7-15(12)11-25-26-21(29)14-8-17(23)20(28)18(24)9-14/h6-9,11,13,28H,10H2,1-5H3,(H,26,29)/b25-11-
• InChIKey: HVSAPZOFIOEDIP-GATIEOLUSA-N
• XLogP: 5.71
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.27
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 50858412) is 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is Cc1cc2c(cc1/C=N\NC(=O)c1cc(Br)c(O)c(Br)c1)C(C)CC(C)(C)N2C.

What is the InChIKey of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is HVSAPZOFIOEDIP-GATIEOLUSA-N. The full InChI is InChI=1S/C22H25Br2N3O2/c1-12-6-19-16(13(2)10-22(3,4)27(19)5)7-15(12)11-25-26-21(29)14-8-17(23)20(28)18(24)9-14/h6-9,11,13,28H,10H2,1-5H3,(H,26,29)/b25-11-.

What are the key properties of 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 523.27 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dibromo-4-hydroxy-N-[(Z)-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 50858412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).