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

C32H33Cl2N3O4 — CID 158192656

IUPACethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
SMILESC.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H29Cl2N3O4.CH4/c1-3-40-31(39)27-28(34-13-15-35(16-14-34)29(37)22-10-11-24(32)25(33)18-22)23-17-20(2)9-12-26(23)36(30(27)38)19-21-7-5-4-6-8-21;/h4-12,17-18H,3,13-16,19H2,1-2H3;1H4
InChIKeyFZYMHHLIGFFSJZ-UHFFFAOYSA-N
MW594.54 g/mol
LogP6.44
Rot. Bonds6

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

ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane (PubChem CID 158192656) has the molecular formula C32H33Cl2N3O4 and a molecular weight of 594.54 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
PubChem CID158192656
Molecular FormulaC32H33Cl2N3O4
Molecular Weight594.54 g/mol
Exact Mass593.18
IUPAC Nameethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane
SMILESC.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H29Cl2N3O4.CH4/c1-3-40-31(39)27-28(34-13-15-35(16-14-34)29(37)22-10-11-24(32)25(33)18-22)23-17-20(2)9-12-26(23)36(30(27)38)19-21-7-5-4-6-8-21;/h4-12,17-18H,3,13-16,19H2,1-2H3;1H4
InChIKeyFZYMHHLIGFFSJZ-UHFFFAOYSA-N
XLogP6.44
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.54
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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 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
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylate
CID 23543902
azane;1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-2-oxoquinoline-3-carbonitrile
CID 162306393
ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate
CID 23543978
ethyl 6-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[2-(dimethylamino)ethyl]-2-oxoquinoline-3-carboxylate
CID 23543967
1-benzyl-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitroquinolin-2-one;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-3-nitroquinolin-2-one
CID 158419482
ethyl 6-methyl-2-oxo-4-piperazin-1-yl-1-(pyridin-2-ylmethyl)quinoline-3-carboxylate
CID 59740514
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-phenacylquinoline-3-carboxylate
CID 23543985
ethyl 1,6-dimethyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
CID 160776504
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-1-(naphthalen-2-ylmethyl)-2-oxoquinoline-3-carboxylate
CID 23543890

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane?
The IUPAC name of ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane (CID 158192656) is ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane.
What is the SMILES notation for ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane?
The canonical SMILES for ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane is C.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane?
The InChIKey is FZYMHHLIGFFSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O4.CH4/c1-3-40-31(39)27-28(34-13-15-35(16-14-34)29(37)22-10-11-24(32)25(33)18-22)23-17-20(2)9-12-26(23)36(30(27)38)19-21-7-5-4-6-8-21;/h4-12,17-18H,3,13-16,19H2,1-2H3;1H4.
What are the key properties of ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane?
ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane has a molecular weight of 594.54 g/mol, XLogP of 6.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;methane is sourced from PubChem (CID 158192656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).