[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate

C36H51Cl2N3O4 — CID 129131621

About [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate (PubChem CID 129131621) has the molecular formula C36H51Cl2N3O4 and a molecular weight of 660.73 g/mol. Its IUPAC name is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate.

Molecular Properties

• Compound Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate
• PubChem CID: 129131621
• Molecular Formula: C36H51Cl2N3O4
• Molecular Weight: 660.73 g/mol
• Exact Mass: 659.33
• IUPAC Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate
• SMILES: CC(C)C(OC(=O)C(C)(C)CC(C)(C)C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C36H51Cl2N3O4/c1-25(2)33(45-34(43)36(6,7)24-35(3,4)5)41-30-23-27(15-13-26(30)14-16-31(41)42)44-22-9-8-17-39-18-20-40(21-19-39)29-12-10-11-28(37)32(29)38/h10-13,15,23,25,33H,8-9,14,16-22,24H2,1-7H3
• InChIKey: ORZBDAOGXOAWRA-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.73
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate?

The IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate (CID 129131621) is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate.

What is the SMILES notation for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate?

The canonical SMILES for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate is CC(C)C(OC(=O)C(C)(C)CC(C)(C)C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate?

The InChIKey is ORZBDAOGXOAWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51Cl2N3O4/c1-25(2)33(45-34(43)36(6,7)24-35(3,4)5)41-30-23-27(15-13-26(30)14-16-31(41)42)44-22-9-8-17-39-18-20-40(21-19-39)29-12-10-11-28(37)32(29)38/h10-13,15,23,25,33H,8-9,14,16-22,24H2,1-7H3.

What are the key properties of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate?

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate has a molecular weight of 660.73 g/mol, XLogP of 8.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 2,2,4,4-tetramethylpentanoate is sourced from PubChem (CID 129131621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).