ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate

C27H31ClN4O4 — CID 142188077

IUPACethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n(CCCNC)c1=O
InChIInChI=1S/C27H31ClN4O4/c1-3-36-27(35)23-24(21-7-4-5-8-22(21)32(26(23)34)14-6-13-29-2)30-15-17-31(18-16-30)25(33)19-9-11-20(28)12-10-19/h4-5,7-12,29H,3,6,13-18H2,1-2H3
InChIKeyXTIGTNBPSCPJPU-UHFFFAOYSA-N
MW511.02 g/mol
LogP3.40
Rot. Bonds8

About ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate

ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate (PubChem CID 142188077) has the molecular formula C27H31ClN4O4 and a molecular weight of 511.02 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
PubChem CID142188077
Molecular FormulaC27H31ClN4O4
Molecular Weight511.02 g/mol
Exact Mass510.20
IUPAC Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n(CCCNC)c1=O
InChIInChI=1S/C27H31ClN4O4/c1-3-36-27(35)23-24(21-7-4-5-8-22(21)32(26(23)34)14-6-13-29-2)30-15-17-31(18-16-30)25(33)19-9-11-20(28)12-10-19/h4-5,7-12,29H,3,6,13-18H2,1-2H3
InChIKeyXTIGTNBPSCPJPU-UHFFFAOYSA-N
XLogP3.40
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.02
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
CID 23543967
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 161230968
azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 159723981
ethyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158967895
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902
azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 159906364
4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carbonitrile
CID 58799186
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
CID 158149910
1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 6-chloro-1-[2-(dimethylamino)ethyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 158456136
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 162237682
ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1,6-dimethyl-2-oxoquinoline-3-carboxylate
CID 159746864

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate (CID 142188077) is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n(CCCNC)c1=O.
What is the InChIKey of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is XTIGTNBPSCPJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O4/c1-3-36-27(35)23-24(21-7-4-5-8-22(21)32(26(23)34)14-6-13-29-2)30-15-17-31(18-16-30)25(33)19-9-11-20(28)12-10-19/h4-5,7-12,29H,3,6,13-18H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate?
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 511.02 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 142188077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).