ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C80H95Cl3N12O13S — CID 157382969

IUPACethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O
InChIInChI=1S/C28H31Cl3N4O4.C27H34N4O4S.C25H30N4O5/c1-4-39-28(38)24-25(20-17-19(29)7-9-23(20)35(27(24)37)11-5-10-32(2)3)33-12-14-34(15-13-33)26(36)18-6-8-21(30)22(31)16-18;1-5-35-27(34)23-24(29-13-15-30(16-14-29)25(32)22-8-6-17-36-22)20-18-19(2)9-10-21(20)31(26(23)33)12-7-11-28(3)4;1-4-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-10-7-17-34-20)18-8-5-6-9-19(18)29(24(21)31)16-11-26(2)3/h6-9,16-17H,4-5,10-15H2,1-3H3;6,8-10,17-18H,5,7,11-16H2,1-4H3;5-10,17H,4,11-16H2,1-3H3
InChIKeyBLCIGTWZOKCNHH-UHFFFAOYSA-N
MW1571.14 g/mol
LogP10.81
Rot. Bonds23

About ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 157382969) has the molecular formula C80H95Cl3N12O13S and a molecular weight of 1571.14 g/mol. Its IUPAC name is ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID157382969
Molecular FormulaC80H95Cl3N12O13S
Molecular Weight1571.14 g/mol
Exact Mass1568.59
IUPAC Nameethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O
InChIInChI=1S/C28H31Cl3N4O4.C27H34N4O4S.C25H30N4O5/c1-4-39-28(38)24-25(20-17-19(29)7-9-23(20)35(27(24)37)11-5-10-32(2)3)33-12-14-34(15-13-33)26(36)18-6-8-21(30)22(31)16-18;1-5-35-27(34)23-24(29-13-15-30(16-14-29)25(32)22-8-6-17-36-22)20-18-19(2)9-10-21(20)31(26(23)33)12-7-11-28(3)4;1-4-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-10-7-17-34-20)18-8-5-6-9-19(18)29(24(21)31)16-11-26(2)3/h6-9,16-17H,4-5,10-15H2,1-3H3;6,8-10,17-18H,5,7,11-16H2,1-4H3;5-10,17H,4,11-16H2,1-3H3
InChIKeyBLCIGTWZOKCNHH-UHFFFAOYSA-N
XLogP10.81
TPSA238.41 Ų
H-Bond Donors
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001571.14
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 157382969) is ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)c2cc(Cl)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.
What is the InChIKey of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is BLCIGTWZOKCNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl3N4O4.C27H34N4O4S.C25H30N4O5/c1-4-39-28(38)24-25(20-17-19(29)7-9-23(20)35(27(24)37)11-5-10-32(2)3)33-12-14-34(15-13-33)26(36)18-6-8-21(30)22(31)16-18;1-5-35-27(34)23-24(29-13-15-30(16-14-29)25(32)22-8-6-17-36-22)20-18-19(2)9-10-21(20)31(26(23)33)12-7-11-28(3)4;1-4-33-25(32)21-22(27-12-14-28(15-13-27)23(30)20-10-7-17-34-20)18-8-5-6-9-19(18)29(24(21)31)16-11-26(2)3/h6-9,16-17H,4-5,10-15H2,1-3H3;6,8-10,17-18H,5,7,11-16H2,1-4H3;5-10,17H,4,11-16H2,1-3H3.
What are the key properties of ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1571.14 g/mol, XLogP of 10.81, 23 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-2-oxoquinoline-3-carboxylate;ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 157382969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).