N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide

C25H25N3O5 — CID 55333265

About N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide

N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide (PubChem CID 55333265) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide.

Molecular Properties

• Compound Name: N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
• PubChem CID: 55333265
• Molecular Formula: C25H25N3O5
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.18
• IUPAC Name: N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide
• SMILES: Cc1ccc(C)c(OCC(=O)NNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
• InChI: InChI=1S/C25H25N3O5/c1-16-9-10-17(2)22(12-16)33-15-23(29)26-27-24(30)20-13-18-6-3-4-7-19(18)14-28(20)25(31)21-8-5-11-32-21/h3-12,20H,13-15H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: NWZCMHMXLVKBHF-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 100.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?

The IUPAC name of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide (CID 55333265) is N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide.

What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?

The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide is Cc1ccc(C)c(OCC(=O)NNC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1.

What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?

The InChIKey is NWZCMHMXLVKBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-16-9-10-17(2)22(12-16)33-15-23(29)26-27-24(30)20-13-18-6-3-4-7-19(18)14-28(20)25(31)21-8-5-11-32-21/h3-12,20H,13-15H2,1-2H3,(H,26,29)(H,27,30).

What are the key properties of N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide?

N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide has a molecular weight of 447.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carbohydrazide is sourced from PubChem (CID 55333265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).