Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate

C₂₀H₂₀N₂O₃ — CID 69069854

About Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate

Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate (PubChem CID 69069854) has the molecular formula C₂₀H₂₀N₂O₃ and a molecular weight of 336.39 g/mol. Its IUPAC name is butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
• PubChem CID: 69069854
• Molecular Formula: C₂₀H₂₀N₂O₃
• Molecular Weight: 336.39 g/mol
• Exact Mass: 336.15
• IUPAC Name: butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate
• SMILES: CCCCOC(=O)c1ncc2ccccc2c1Nc1ccccc1O
• InChI: InChI=1S/C20H20N2O3/c1-2-3-12-25-20(24)19-18(22-16-10-6-7-11-17(16)23)15-9-5-4-8-14(15)13-21-19/h4-11,13,22-23H,2-3,12H2,1H3
• InChIKey: AKQQBKVARXAMIM-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	336.39
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?

The IUPAC name of Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate (CID 69069854) is butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate.

What is the SMILES notation for Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?

The canonical SMILES for Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate is CCCCOC(=O)c1ncc2ccccc2c1Nc1ccccc1O.

What is the InChIKey of Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?

The InChIKey is AKQQBKVARXAMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-2-3-12-25-20(24)19-18(22-16-10-6-7-11-17(16)23)15-9-5-4-8-14(15)13-21-19/h4-11,13,22-23H,2-3,12H2,1H3.

What are the key properties of Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate?

Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Butyl 4-(2-hydroxyanilino)isoquinoline-3-carboxylate is sourced from PubChem (CID 69069854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 69069854 — identifiers, structure, computed properties (public domain)

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