[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate

C35H48Cl2N4O4 — CID 118296668

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate (PubChem CID 118296668) has the molecular formula C35H48Cl2N4O4 and a molecular weight of 659.70 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate
• PubChem CID: 118296668
• Molecular Formula: C35H48Cl2N4O4
• Molecular Weight: 659.70 g/mol
• Exact Mass: 658.31
• IUPAC Name: [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate
• SMILES: CCCCCCCCCN(C)C(=O)OCn1c(=O)ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
• InChI: InChI=1S/C35H48Cl2N4O4/c1-3-4-5-6-7-8-9-19-38(2)35(43)45-27-41-32-26-29(17-15-28(32)16-18-33(41)42)44-25-11-10-20-39-21-23-40(24-22-39)31-14-12-13-30(36)34(31)37/h12-18,26H,3-11,19-25,27H2,1-2H3
• InChIKey: BXVVTGIESAJNFJ-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 67.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.70
LogP ≤ 5	8.07
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-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate?

The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate (CID 118296668) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate.

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

The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate is CCCCCCCCCN(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-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate?

The InChIKey is BXVVTGIESAJNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48Cl2N4O4/c1-3-4-5-6-7-8-9-19-38(2)35(43)45-27-41-32-26-29(17-15-28(32)16-18-33(41)42)44-25-11-10-20-39-21-23-40(24-22-39)31-14-12-13-30(36)34(31)37/h12-18,26H,3-11,19-25,27H2,1-2H3.

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

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate has a molecular weight of 659.70 g/mol, XLogP of 8.07, 17 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-oxoquinolin-1-yl]methyl N-methyl-N-nonylcarbamate is sourced from PubChem (CID 118296668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).