4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide

C26H35N3O7 — CID 20570412

About 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide

4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide (PubChem CID 20570412) has the molecular formula C26H35N3O7 and a molecular weight of 501.58 g/mol. Its IUPAC name is 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide.

Molecular Properties

• Compound Name: 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
• PubChem CID: 20570412
• Molecular Formula: C26H35N3O7
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.25
• IUPAC Name: 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide
• SMILES: COc1ccc(CCNCC(O)COc2ccc(OCCCC(N)=O)c3c2CCC(=O)N3)cc1OC
• InChI: InChI=1S/C26H35N3O7/c1-33-21-7-5-17(14-23(21)34-2)11-12-28-15-18(30)16-36-20-8-9-22(35-13-3-4-24(27)31)26-19(20)6-10-25(32)29-26/h5,7-9,14,18,28,30H,3-4,6,10-13,15-16H2,1-2H3,(H2,27,31)(H,29,32)
• InChIKey: PANSZRSWNWMAIA-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 141.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide?

The IUPAC name of 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide (CID 20570412) is 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide.

What is the SMILES notation for 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide?

The canonical SMILES for 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide is COc1ccc(CCNCC(O)COc2ccc(OCCCC(N)=O)c3c2CCC(=O)N3)cc1OC.

What is the InChIKey of 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide?

The InChIKey is PANSZRSWNWMAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7/c1-33-21-7-5-17(14-23(21)34-2)11-12-28-15-18(30)16-36-20-8-9-22(35-13-3-4-24(27)31)26-19(20)6-10-25(32)29-26/h5,7-9,14,18,28,30H,3-4,6,10-13,15-16H2,1-2H3,(H2,27,31)(H,29,32).

What are the key properties of 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide?

4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide has a molecular weight of 501.58 g/mol, XLogP of 1.80, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-2-oxo-3,4-dihydro-1H-quinolin-8-yl]oxy]butanamide is sourced from PubChem (CID 20570412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).