ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate

C28H32ClFN4O4 — CID 10209185

IUPACethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H32ClFN4O4/c1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-9-21(30)10-7-19)22-18-20(29)8-11-23(22)31-26(24)38-17-5-12-32(2)3/h6-11,18H,4-5,12-17H2,1-3H3
InChIKeyWANZCPVYORIAOT-UHFFFAOYSA-N
MW543.04 g/mol
LogP4.50
Rot. Bonds9

About ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 10209185) has the molecular formula C28H32ClFN4O4 and a molecular weight of 543.04 g/mol. Its IUPAC name is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID10209185
Molecular FormulaC28H32ClFN4O4
Molecular Weight543.04 g/mol
Exact Mass542.21
IUPAC Nameethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H32ClFN4O4/c1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-9-21(30)10-7-19)22-18-20(29)8-11-23(22)31-26(24)38-17-5-12-32(2)3/h6-11,18H,4-5,12-17H2,1-3H3
InChIKeyWANZCPVYORIAOT-UHFFFAOYSA-N
XLogP4.50
TPSA75.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.04
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Related Compounds

6-chloro-N-[2-(4-fluorophenoxy)ethyl]-N,2-dimethylquinoline-3-carboxamide
CID 36940176
Ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10142174
Ethyl 2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methylquinoline-3-carboxylate
CID 10301717
6-Chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 58799205
Methyl 6-chloro-8-[[(2-fluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077306
Methyl 6-chloro-8-[[[2-(2-fluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077322
Methyl 6-chloro-8-[[[2-(2,6-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077346
Methyl 6-chloro-8-[[(2,6-difluorophenyl)carbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077354
Methyl 6-chloro-8-[[(2-fluorophenyl)methylcarbamoylamino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077361
Methyl 6-chloro-8-[[[2-(2,3-difluorophenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077405
Methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077502
Methyl 6-chloro-8-[[[1-(2-chloro-6-fluorophenyl)cyclohexanecarbonyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077540

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate (CID 10209185) is ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(OCCCN(C)C)nc2ccc(Cl)cc2c1N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is WANZCPVYORIAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN4O4/c1-4-37-28(36)24-25(33-13-15-34(16-14-33)27(35)19-6-9-21(30)10-7-19)22-18-20(29)8-11-23(22)31-26(24)38-17-5-12-32(2)3/h6-11,18H,4-5,12-17H2,1-3H3.
What are the key properties of ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 543.04 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-2-[3-(dimethylamino)propoxy]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 10209185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).