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

C30H40Cl2N4O4 — CID 58096541

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

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate (PubChem CID 58096541) has the molecular formula C30H40Cl2N4O4 and a molecular weight of 591.58 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] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate
• PubChem CID: 58096541
• Molecular Formula: C30H40Cl2N4O4
• Molecular Weight: 591.58 g/mol
• Exact Mass: 590.24
• IUPAC Name: [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate
• SMILES: CC(C)C(OC(=O)N(C)C)N1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C30H40Cl2N4O4/c1-21(2)29(40-30(38)33(3)4)36-26-20-23(12-10-22(26)11-13-27(36)37)39-19-6-5-14-34-15-17-35(18-16-34)25-9-7-8-24(31)28(25)32/h7-10,12,20-21,29H,5-6,11,13-19H2,1-4H3
• InChIKey: WOJNCSVTQRRRGI-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 65.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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] N,N-dimethylcarbamate?

The IUPAC name of [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate (CID 58096541) is [1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate.

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] N,N-dimethylcarbamate?

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

The InChIKey is WOJNCSVTQRRRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40Cl2N4O4/c1-21(2)29(40-30(38)33(3)4)36-26-20-23(12-10-22(26)11-13-27(36)37)39-19-6-5-14-34-15-17-35(18-16-34)25-9-7-8-24(31)28(25)32/h7-10,12,20-21,29H,5-6,11,13-19H2,1-4H3.

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] N,N-dimethylcarbamate?

[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate has a molecular weight of 591.58 g/mol, XLogP of 5.93, 10 rotatable bonds, 0 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] N,N-dimethylcarbamate is sourced from PubChem (CID 58096541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).