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

C27H35Cl2N4O4P — CID 130432389

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate (PubChem CID 130432389) has the molecular formula C27H35Cl2N4O4P and a molecular weight of 581.48 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate
• PubChem CID: 130432389
• Molecular Formula: C27H35Cl2N4O4P
• Molecular Weight: 581.48 g/mol
• Exact Mass: 580.18
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate
• SMILES: CPN(C)C(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C27H35Cl2N4O4P/c1-30(38-2)27(35)37-19-33-24-18-21(10-8-20(24)9-11-25(33)34)36-17-4-3-12-31-13-15-32(16-14-31)23-7-5-6-22(28)26(23)29/h5-8,10,18,38H,3-4,9,11-17,19H2,1-2H3
• InChIKey: VCSDUBASSKYEKU-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.48
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
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 [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate (CID 130432389) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate is CPN(C)C(=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 N-methyl-N-methylphosphanylcarbamate?

The InChIKey is VCSDUBASSKYEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35Cl2N4O4P/c1-30(38-2)27(35)37-19-33-24-18-21(10-8-20(24)9-11-25(33)34)36-17-4-3-12-31-13-15-32(16-14-31)23-7-5-6-22(28)26(23)29/h5-8,10,18,38H,3-4,9,11-17,19H2,1-2H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methyl-N-methylphosphanylcarbamate has a molecular weight of 581.48 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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 N-methyl-N-methylphosphanylcarbamate is sourced from PubChem (CID 130432389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).