[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate

C36H51Cl2N3O5 — CID 138486437

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate (PubChem CID 138486437) has the molecular formula C36H51Cl2N3O5 and a molecular weight of 676.73 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate
• PubChem CID: 138486437
• Molecular Formula: C36H51Cl2N3O5
• Molecular Weight: 676.73 g/mol
• Exact Mass: 675.32
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate
• SMILES: CCCC(C)CC(C)(C)CCOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C36H51Cl2N3O5/c1-5-9-27(2)25-36(3,4)16-23-45-35(43)46-26-41-32-24-29(14-12-28(32)13-15-33(41)42)44-22-7-6-17-39-18-20-40(21-19-39)31-11-8-10-30(37)34(31)38/h8,10-12,14,24,27H,5-7,9,13,15-23,25-26H2,1-4H3
• InChIKey: DNKLDDRWBYTAJL-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.73
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate (CID 138486437) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate.

What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate?

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate is CCCC(C)CC(C)(C)CCOC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate?

The InChIKey is DNKLDDRWBYTAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51Cl2N3O5/c1-5-9-27(2)25-36(3,4)16-23-45-35(43)46-26-41-32-24-29(14-12-28(32)13-15-33(41)42)44-22-7-6-17-39-18-20-40(21-19-39)31-11-8-10-30(37)34(31)38/h8,10-12,14,24,27H,5-7,9,13,15-23,25-26H2,1-4H3.

What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate?

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate has a molecular weight of 676.73 g/mol, XLogP of 8.61, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 3,3,5-trimethyloctyl carbonate is sourced from PubChem (CID 138486437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).