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

C27H36Cl2N3O6P — CID 58096498

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

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate (PubChem CID 58096498) has the molecular formula C27H36Cl2N3O6P and a molecular weight of 600.48 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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate
• PubChem CID: 58096498
• Molecular Formula: C27H36Cl2N3O6P
• Molecular Weight: 600.48 g/mol
• Exact Mass: 599.17
• IUPAC Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate
• SMILES: CC(C)C(OP(=O)(O)O)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C27H36Cl2N3O6P/c1-19(2)27(38-39(34,35)36)32-24-18-21(10-8-20(24)9-11-25(32)33)37-17-4-3-12-30-13-15-31(16-14-30)23-7-5-6-22(28)26(23)29/h5-8,10,18-19,27H,3-4,9,11-17H2,1-2H3,(H2,34,35,36)
• InChIKey: QIUMHDXNVWZPCE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.48
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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] dihydrogen phosphate?

The IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate (CID 58096498) is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate.

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] dihydrogen phosphate?

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

The InChIKey is QIUMHDXNVWZPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N3O6P/c1-19(2)27(38-39(34,35)36)32-24-18-21(10-8-20(24)9-11-25(32)33)37-17-4-3-12-30-13-15-31(16-14-30)23-7-5-6-22(28)26(23)29/h5-8,10,18-19,27H,3-4,9,11-17H2,1-2H3,(H2,34,35,36).

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] dihydrogen phosphate?

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] dihydrogen phosphate has a molecular weight of 600.48 g/mol, XLogP of 5.35, 11 rotatable bonds, 2 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] dihydrogen phosphate is sourced from PubChem (CID 58096498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).