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

C32H43Cl2N3O5 — CID 135224886

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate (PubChem CID 135224886) has the molecular formula C32H43Cl2N3O5 and a molecular weight of 620.62 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate
• PubChem CID: 135224886
• Molecular Formula: C32H43Cl2N3O5
• Molecular Weight: 620.62 g/mol
• Exact Mass: 619.26
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate
• SMILES: CC(CC(C)(C)C)OC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C32H43Cl2N3O5/c1-23(21-32(2,3)4)42-31(39)41-22-37-28-20-25(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)30(27)34/h7-10,12,20,23H,5-6,11,13-19,21-22H2,1-4H3
• InChIKey: GIJRQQMRFYJIOP-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.62
LogP ≤ 5	7.19
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 4,4-dimethylpentan-2-yl carbonate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate (CID 135224886) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl 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 4,4-dimethylpentan-2-yl carbonate?

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

The InChIKey is GIJRQQMRFYJIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43Cl2N3O5/c1-23(21-32(2,3)4)42-31(39)41-22-37-28-20-25(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)30(27)34/h7-10,12,20,23H,5-6,11,13-19,21-22H2,1-4H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 4,4-dimethylpentan-2-yl carbonate has a molecular weight of 620.62 g/mol, XLogP of 7.19, 11 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 4,4-dimethylpentan-2-yl carbonate is sourced from PubChem (CID 135224886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).