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

C82H102N12O14S — CID 157466112

IUPACethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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(OC)cc3)CC2)c2cc(C)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/C30H38N4O5.C27H34N4O4S.C25H30N4O5/c1-6-39-30(37)26-27(24-20-21(2)8-13-25(24)34(29(26)36)15-7-14-31(3)4)32-16-18-33(19-17-32)28(35)22-9-11-23(38-5)12-10-22;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/h8-13,20H,6-7,14-19H2,1-5H3;6,8-10,17-18H,5,7,11-16H2,1-4H3;5-10,17H,4,11-16H2,1-3H3
InChIKeyBUMPIMBTDNBFLB-UHFFFAOYSA-N
MW1511.85 g/mol
LogP9.17
Rot. Bonds24

About ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 157466112) has the molecular formula C82H102N12O14S and a molecular weight of 1511.85 g/mol. Its IUPAC name is ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 CID157466112
Molecular FormulaC82H102N12O14S
Molecular Weight1511.85 g/mol
Exact Mass1510.74
IUPAC Nameethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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(OC)cc3)CC2)c2cc(C)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/C30H38N4O5.C27H34N4O4S.C25H30N4O5/c1-6-39-30(37)26-27(24-20-21(2)8-13-25(24)34(29(26)36)15-7-14-31(3)4)32-16-18-33(19-17-32)28(35)22-9-11-23(38-5)12-10-22;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/h8-13,20H,6-7,14-19H2,1-5H3;6,8-10,17-18H,5,7,11-16H2,1-4H3;5-10,17H,4,11-16H2,1-3H3
InChIKeyBUMPIMBTDNBFLB-UHFFFAOYSA-N
XLogP9.17
TPSA247.64 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds24
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001511.85
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 157466112) is ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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(OC)cc3)CC2)c2cc(C)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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 BUMPIMBTDNBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5.C27H34N4O4S.C25H30N4O5/c1-6-39-30(37)26-27(24-20-21(2)8-13-25(24)34(29(26)36)15-7-14-31(3)4)32-16-18-33(19-17-32)28(35)22-9-11-23(38-5)12-10-22;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/h8-13,20H,6-7,14-19H2,1-5H3;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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 1511.85 g/mol, XLogP of 9.17, 24 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(dimethylamino)ethyl]-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-4-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methyl-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 157466112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).