[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid

C26H18Cl3N5O5 — CID 175922208

About [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid

[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 175922208) has the molecular formula C26H18Cl3N5O5 and a molecular weight of 586.82 g/mol. Its IUPAC name is [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

• Compound Name: [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
• PubChem CID: 175922208
• Molecular Formula: C26H18Cl3N5O5
• Molecular Weight: 586.82 g/mol
• Exact Mass: 585.04
• IUPAC Name: [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid
• SMILES: N#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(Cl)cc2)C3=O)c(Cl)c1)C(=O)NC(=O)O
• InChI: InChI=1S/C26H18Cl3N5O5/c27-16-3-1-14(2-4-16)13-34-8-7-15-9-18(5-6-19(15)25(34)36)39-23-20(28)10-17(11-21(23)29)32-33-22(12-30)24(35)31-26(37)38/h1-6,9-11,32H,7-8,13H2,(H,31,35)(H,37,38)
• InChIKey: ORCJPCGUCPMIFU-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 144.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.82
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_imine_A(37)', '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 [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?

The IUPAC name of [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid (CID 175922208) is [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid.

What is the SMILES notation for [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?

The canonical SMILES for [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid is N#CC(=NNc1cc(Cl)c(Oc2ccc3c(c2)CCN(Cc2ccc(Cl)cc2)C3=O)c(Cl)c1)C(=O)NC(=O)O.

What is the InChIKey of [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?

The InChIKey is ORCJPCGUCPMIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3N5O5/c27-16-3-1-14(2-4-16)13-34-8-7-15-9-18(5-6-19(15)25(34)36)39-23-20(28)10-17(11-21(23)29)32-33-22(12-30)24(35)31-26(37)38/h1-6,9-11,32H,7-8,13H2,(H,31,35)(H,37,38).

What are the key properties of [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid?

[2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 586.82 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-cyano-2-[[3,5-dichloro-4-[[2-[(4-chlorophenyl)methyl]-1-oxo-3,4-dihydroisoquinolin-6-yl]oxy]phenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 175922208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).