7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide

C31H42Cl2N4O3 — CID 130218688

About 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide (PubChem CID 130218688) has the molecular formula C31H42Cl2N4O3 and a molecular weight of 589.61 g/mol. Its IUPAC name is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide.

Molecular Properties

• Compound Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide
• PubChem CID: 130218688
• Molecular Formula: C31H42Cl2N4O3
• Molecular Weight: 589.61 g/mol
• Exact Mass: 588.26
• IUPAC Name: 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide
• SMILES: CC(C)CC(C)(C)NC(=O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C31H42Cl2N4O3/c1-22(2)21-31(3,4)34-30(39)37-27-20-24(12-10-23(27)11-13-28(37)38)40-19-6-5-14-35-15-17-36(18-16-35)26-9-7-8-25(32)29(26)33/h7-10,12,20,22H,5-6,11,13-19,21H2,1-4H3,(H,34,39)
• InChIKey: ZIWPHNCJDBGNGA-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.61
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The IUPAC name of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide (CID 130218688) is 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide.

What is the SMILES notation for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The canonical SMILES for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide is CC(C)CC(C)(C)NC(=O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.

What is the InChIKey of 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide?

The InChIKey is ZIWPHNCJDBGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42Cl2N4O3/c1-22(2)21-31(3,4)34-30(39)37-27-20-24(12-10-23(27)11-13-28(37)38)40-19-6-5-14-35-15-17-36(18-16-35)26-9-7-8-25(32)29(26)33/h7-10,12,20,22H,5-6,11,13-19,21H2,1-4H3,(H,34,39).

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

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide has a molecular weight of 589.61 g/mol, XLogP of 6.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-N-(2,4-dimethylpentan-2-yl)-2-oxo-3,4-dihydroquinoline-1-carboxamide is sourced from PubChem (CID 130218688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).