[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate

C27H35ClN4O4 — CID 155107760

About [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate

[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate (PubChem CID 155107760) has the molecular formula C27H35ClN4O4 and a molecular weight of 515.05 g/mol. Its IUPAC name is [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate
• PubChem CID: 155107760
• Molecular Formula: C27H35ClN4O4
• Molecular Weight: 515.05 g/mol
• Exact Mass: 514.23
• IUPAC Name: [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(C)c4Cl)CC3)cc21
• InChI: InChI=1S/C27H35ClN4O4/c1-20-6-5-7-23(26(20)28)31-15-13-30(14-16-31)12-3-4-17-35-22-10-8-21-9-11-25(33)32(24(21)18-22)19-36-27(34)29-2/h5-8,10,18H,3-4,9,11-17,19H2,1-2H3,(H,29,34)
• InChIKey: QFDPFCBPKRUYHC-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.05
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
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 [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate?

The IUPAC name of [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate (CID 155107760) is [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate.

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

The canonical SMILES for [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate is CNC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(C)c4Cl)CC3)cc21.

What is the InChIKey of [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate?

The InChIKey is QFDPFCBPKRUYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O4/c1-20-6-5-7-23(26(20)28)31-15-13-30(14-16-31)12-3-4-17-35-22-10-8-21-9-11-25(33)32(24(21)18-22)19-36-27(34)29-2/h5-8,10,18H,3-4,9,11-17,19H2,1-2H3,(H,29,34).

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

[7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate has a molecular weight of 515.05 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[4-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl N-methylcarbamate is sourced from PubChem (CID 155107760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).