ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane

C25H26Cl3N3O4 — CID 162237682

IUPACethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
SMILESC.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H22Cl3N3O4.CH4/c1-3-34-24(33)20-21(16-13-15(25)5-7-19(16)28(2)23(20)32)29-8-10-30(11-9-29)22(31)14-4-6-17(26)18(27)12-14;/h4-7,12-13H,3,8-11H2,1-2H3;1H4
InChIKeyZWGZEIHLKVUXMY-UHFFFAOYSA-N
MW538.86 g/mol
LogP5.27
Rot. Bonds4

About ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane

ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane (PubChem CID 162237682) has the molecular formula C25H26Cl3N3O4 and a molecular weight of 538.86 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
PubChem CID162237682
Molecular FormulaC25H26Cl3N3O4
Molecular Weight538.86 g/mol
Exact Mass537.10
IUPAC Nameethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
SMILESC.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIInChI=1S/C24H22Cl3N3O4.CH4/c1-3-34-24(33)20-21(16-13-15(25)5-7-19(16)28(2)23(20)32)29-8-10-30(11-9-29)22(31)14-4-6-17(26)18(27)12-14;/h4-7,12-13H,3,8-11H2,1-2H3;1H4
InChIKeyZWGZEIHLKVUXMY-UHFFFAOYSA-N
XLogP5.27
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane with MolForge

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Related Compounds

ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158192656
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
CID 23543967
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902
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 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane
CID 158967895
ethyl 1,6-dimethyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 160776504
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-[3-(2-methylhydrazinyl)propoxy]quinoline-3-carboxylate
CID 142187929
ethyl 6-chloro-1-[3-(dimethylamino)propyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;methane
CID 158149910
ethyl 4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate
CID 23543991
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(methylamino)propyl]-2-oxoquinoline-3-carboxylate
CID 142188077
4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 23543816
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 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane?
The IUPAC name of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane (CID 162237682) is ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane.
What is the SMILES notation for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane?
The canonical SMILES for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane is C.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc2n(C)c1=O.
What is the InChIKey of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane?
The InChIKey is ZWGZEIHLKVUXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl3N3O4.CH4/c1-3-34-24(33)20-21(16-13-15(25)5-7-19(16)28(2)23(20)32)29-8-10-30(11-9-29)22(31)14-4-6-17(26)18(27)12-14;/h4-7,12-13H,3,8-11H2,1-2H3;1H4.
What are the key properties of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane?
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane has a molecular weight of 538.86 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;methane is sourced from PubChem (CID 162237682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).