ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C80H81N9O15S — CID 157096191

IUPACethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C2CCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccoc2)c1=O
InChIInChI=1S/C28H27N3O5.C26H25N3O5S.C26H29N3O5/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-2-34-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-15-35-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-14-33-17-18;1-2-33-26(32)22-23(27-13-15-28(16-14-27)24(30)21-12-7-17-34-21)19-10-5-6-11-20(19)29(25(22)31)18-8-3-4-9-18/h3-13,18H,2,14-17,19H2,1H3;3-9,14-15,17H,2,10-13,16H2,1H3;5-7,10-12,17-18H,2-4,8-9,13-16H2,1H3
InChIKeyAFFRTMZKACBLAW-UHFFFAOYSA-N
MW1440.64 g/mol
LogP11.47
Rot. Bonds17

About ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 157096191) has the molecular formula C80H81N9O15S and a molecular weight of 1440.64 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID157096191
Molecular FormulaC80H81N9O15S
Molecular Weight1440.64 g/mol
Exact Mass1439.56
IUPAC Nameethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C2CCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccoc2)c1=O
InChIInChI=1S/C28H27N3O5.C26H25N3O5S.C26H29N3O5/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-2-34-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-15-35-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-14-33-17-18;1-2-33-26(32)22-23(27-13-15-28(16-14-27)24(30)21-12-7-17-34-21)19-10-5-6-11-20(19)29(25(22)31)18-8-3-4-9-18/h3-13,18H,2,14-17,19H2,1H3;3-9,14-15,17H,2,10-13,16H2,1H3;5-7,10-12,17-18H,2-4,8-9,13-16H2,1H3
InChIKeyAFFRTMZKACBLAW-UHFFFAOYSA-N
XLogP11.47
TPSA254.97 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001440.64
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-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-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 157096191) is ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(C2CCCC2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2ccccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccoc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is AFFRTMZKACBLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O5.C26H25N3O5S.C26H29N3O5/c1-2-35-28(34)24-25(29-14-16-30(17-15-29)26(32)23-13-8-18-36-23)21-11-6-7-12-22(21)31(27(24)33)19-20-9-4-3-5-10-20;1-2-34-26(32)22-23(27-10-12-28(13-11-27)24(30)21-8-5-15-35-21)19-6-3-4-7-20(19)29(25(22)31)16-18-9-14-33-17-18;1-2-33-26(32)22-23(27-13-15-28(16-14-27)24(30)21-12-7-17-34-21)19-10-5-6-11-20(19)29(25(22)31)18-8-3-4-9-18/h3-13,18H,2,14-17,19H2,1H3;3-9,14-15,17H,2,10-13,16H2,1H3;5-7,10-12,17-18H,2-4,8-9,13-16H2,1H3.
What are the key properties of ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1440.64 g/mol, XLogP of 11.47, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-cyclopentyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoquinoline-3-carboxylate;ethyl 1-(furan-3-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 157096191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).