ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate

C27H30Cl2N4O4 — CID 23543967

IUPACethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc2n(CCN(C)C)c1=O
InChIInChI=1S/C27H30Cl2N4O4/c1-4-37-27(36)23-24(21-17-20(29)9-10-22(21)33(26(23)35)16-11-30(2)3)31-12-14-32(15-13-31)25(34)18-5-7-19(28)8-6-18/h5-10,17H,4,11-16H2,1-3H3
InChIKeyRPFCLXWJEJVQCI-UHFFFAOYSA-N
MW545.47 g/mol
LogP4.01
Rot. Bonds7

About ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate (PubChem CID 23543967) has the molecular formula C27H30Cl2N4O4 and a molecular weight of 545.47 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
PubChem CID23543967
Molecular FormulaC27H30Cl2N4O4
Molecular Weight545.47 g/mol
Exact Mass544.16
IUPAC Nameethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc2n(CCN(C)C)c1=O
InChIInChI=1S/C27H30Cl2N4O4/c1-4-37-27(36)23-24(21-17-20(29)9-10-22(21)33(26(23)35)16-11-30(2)3)31-12-14-32(15-13-31)25(34)18-5-7-19(28)8-6-18/h5-10,17H,4,11-16H2,1-3H3
InChIKeyRPFCLXWJEJVQCI-UHFFFAOYSA-N
XLogP4.01
TPSA75.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902
azane;chloromethane;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate
CID 159723981
6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carbonitrile
CID 58799234
ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
CID 158149910
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 162237682
ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
CID 23543978
ethyl 1-[2-(dimethylamino)ethyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 10163773
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
CID 142188077
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 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
ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158192656
azane;chloromethane;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
CID 159906364

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate (CID 23543967) is ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(Cl)ccc2n(CCN(C)C)c1=O.
What is the InChIKey of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is RPFCLXWJEJVQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O4/c1-4-37-27(36)23-24(21-17-20(29)9-10-22(21)33(26(23)35)16-11-30(2)3)31-12-14-32(15-13-31)25(34)18-5-7-19(28)8-6-18/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 545.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 23543967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).