ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C73H81N11O14 — CID 158930277

IUPACethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)C3CCNCC3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccno3)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C29H29N3O5.C23H30N4O4.C21H22N4O5/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-3-31-23(30)19-20(17-6-4-5-7-18(17)25(2)22(19)29)26-12-14-27(15-13-26)21(28)16-8-10-24-11-9-16;1-3-29-21(28)17-18(14-6-4-5-7-15(14)23(2)20(17)27)24-10-12-25(13-11-24)19(26)16-8-9-22-30-16/h3-13,20H,2,14-19H2,1H3;4-7,16,24H,3,8-15H2,1-2H3;4-9H,3,10-13H2,1-2H3
InChIKeyJIYSKGKNKWIXTQ-UHFFFAOYSA-N
MW1336.51 g/mol
LogP7.01
Rot. Bonds15

About ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 158930277) has the molecular formula C73H81N11O14 and a molecular weight of 1336.51 g/mol. Its IUPAC name is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID158930277
Molecular FormulaC73H81N11O14
Molecular Weight1336.51 g/mol
Exact Mass1335.60
IUPAC Nameethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)C3CCNCC3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccno3)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C29H29N3O5.C23H30N4O4.C21H22N4O5/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-3-31-23(30)19-20(17-6-4-5-7-18(17)25(2)22(19)29)26-12-14-27(15-13-26)21(28)16-8-10-24-11-9-16;1-3-29-21(28)17-18(14-6-4-5-7-15(14)23(2)20(17)27)24-10-12-25(13-11-24)19(26)16-8-9-22-30-16/h3-13,20H,2,14-19H2,1H3;4-7,16,24H,3,8-15H2,1-2H3;4-9H,3,10-13H2,1-2H3
InChIKeyJIYSKGKNKWIXTQ-UHFFFAOYSA-N
XLogP7.01
TPSA266.75 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds15
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001336.51
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 158930277) is ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)C3CCNCC3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(CCc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccno3)CC2)c2ccccc2n(C)c1=O.
What is the InChIKey of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is JIYSKGKNKWIXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O5.C23H30N4O4.C21H22N4O5/c1-2-36-29(35)25-26(30-16-18-31(19-17-30)27(33)24-13-8-20-37-24)22-11-6-7-12-23(22)32(28(25)34)15-14-21-9-4-3-5-10-21;1-3-31-23(30)19-20(17-6-4-5-7-18(17)25(2)22(19)29)26-12-14-27(15-13-26)21(28)16-8-10-24-11-9-16;1-3-29-21(28)17-18(14-6-4-5-7-15(14)23(2)20(17)27)24-10-12-25(13-11-24)19(26)16-8-9-22-30-16/h3-13,20H,2,14-19H2,1H3;4-7,16,24H,3,8-15H2,1-2H3;4-9H,3,10-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1336.51 g/mol, XLogP of 7.01, 15 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxo-1-(2-phenylethyl)quinoline-3-carboxylate;ethyl 1-methyl-4-[4-(1,2-oxazole-5-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(piperidine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 158930277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).