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

C32H43Cl2N3O4 — CID 58096746

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

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate (PubChem CID 58096746) has the molecular formula C32H43Cl2N3O4 and a molecular weight of 604.62 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] 3-methylbutanoate.

Molecular Properties

• Compound Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate
• PubChem CID: 58096746
• Molecular Formula: C32H43Cl2N3O4
• Molecular Weight: 604.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate
• SMILES: CC(C)CC(=O)OC(C(C)C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C32H43Cl2N3O4/c1-22(2)20-30(39)41-32(23(3)4)37-28-21-25(12-10-24(28)11-13-29(37)38)40-19-6-5-14-35-15-17-36(18-16-35)27-9-7-8-26(33)31(27)34/h7-10,12,21-23,32H,5-6,11,13-20H2,1-4H3
• InChIKey: ULDIRNNTBUATLE-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.62
LogP ≤ 5	6.83
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] 3-methylbutanoate?

The IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate (CID 58096746) is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate.

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] 3-methylbutanoate?

The canonical SMILES for [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate is CC(C)CC(=O)OC(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] 3-methylbutanoate?

The InChIKey is ULDIRNNTBUATLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N3O4/c1-22(2)20-30(39)41-32(23(3)4)37-28-21-25(12-10-24(28)11-13-29(37)38)40-19-6-5-14-35-15-17-36(18-16-35)27-9-7-8-26(33)31(27)34/h7-10,12,21-23,32H,5-6,11,13-20H2,1-4H3.

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] 3-methylbutanoate?

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate has a molecular weight of 604.62 g/mol, XLogP of 6.83, 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] 3-methylbutanoate is sourced from PubChem (CID 58096746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).