N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide

C40H36N6O6 — CID 135555649

About N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide

N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide (PubChem CID 135555649) has the molecular formula C40H36N6O6 and a molecular weight of 696.76 g/mol. Its IUPAC name is N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
• PubChem CID: 135555649
• Molecular Formula: C40H36N6O6
• Molecular Weight: 696.76 g/mol
• Exact Mass: 696.27
• IUPAC Name: N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide
• SMILES: Cc1ccc(-n2c(O)c(/C=N/NC(=O)CCCCC(=O)N/N=C/c3c(O)n(-c4ccc(C)cc4)c(=O)c4ccccc34)c3ccccc3c2=O)cc1
• InChI: InChI=1S/C40H36N6O6/c1-25-15-19-27(20-16-25)45-37(49)31-11-5-3-9-29(31)33(39(45)51)23-41-43-35(47)13-7-8-14-36(48)44-42-24-34-30-10-4-6-12-32(30)38(50)46(40(34)52)28-21-17-26(2)18-22-28/h3-6,9-12,15-24,51-52H,7-8,13-14H2,1-2H3,(H,43,47)(H,44,48)/b41-23+,42-24+
• InChIKey: UVBBZTAOGMCBTO-WAJJMWJGSA-N
• XLogP: 5.48
• TPSA: 167.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.76
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide?

The IUPAC name of N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide (CID 135555649) is N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide.

What is the SMILES notation for N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide?

The canonical SMILES for N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide is Cc1ccc(-n2c(O)c(/C=N/NC(=O)CCCCC(=O)N/N=C/c3c(O)n(-c4ccc(C)cc4)c(=O)c4ccccc34)c3ccccc3c2=O)cc1.

What is the InChIKey of N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide?

The InChIKey is UVBBZTAOGMCBTO-WAJJMWJGSA-N. The full InChI is InChI=1S/C40H36N6O6/c1-25-15-19-27(20-16-25)45-37(49)31-11-5-3-9-29(31)33(39(45)51)23-41-43-35(47)13-7-8-14-36(48)44-42-24-34-30-10-4-6-12-32(30)38(50)46(40(34)52)28-21-17-26(2)18-22-28/h3-6,9-12,15-24,51-52H,7-8,13-14H2,1-2H3,(H,43,47)(H,44,48)/b41-23+,42-24+.

What are the key properties of N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide?

N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide has a molecular weight of 696.76 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(E)-[3-hydroxy-2-(4-methylphenyl)-1-oxoisoquinolin-4-yl]methylideneamino]hexanediamide is sourced from PubChem (CID 135555649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).