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

C89H88FN9O13S — CID 157475270

IUPACethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H30FN3O4.C29H29N3O5.C29H29N3O4S/c1-3-39-31(38)27-28(33-15-17-34(18-16-33)29(36)23-10-12-24(32)13-11-23)25-19-21(2)9-14-26(25)35(30(27)37)20-22-7-5-4-6-8-22;2*1-3-36-29(35)25-26(30-13-15-31(16-14-30)27(33)24-10-7-17-37-24)22-18-20(2)11-12-23(22)32(28(25)34)19-21-8-5-4-6-9-21/h4-14,19H,3,15-18,20H2,1-2H3;2*4-12,17-18H,3,13-16,19H2,1-2H3
InChIKeyBVMYVKMVBMTWDC-UHFFFAOYSA-N
MW1542.80 g/mol
LogP13.29
Rot. Bonds18

About ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 157475270) has the molecular formula C89H88FN9O13S and a molecular weight of 1542.80 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID157475270
Molecular FormulaC89H88FN9O13S
Molecular Weight1542.80 g/mol
Exact Mass1541.62
IUPAC Nameethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O
InChIInChI=1S/C31H30FN3O4.C29H29N3O5.C29H29N3O4S/c1-3-39-31(38)27-28(33-15-17-34(18-16-33)29(36)23-10-12-24(32)13-11-23)25-19-21(2)9-14-26(25)35(30(27)37)20-22-7-5-4-6-8-22;2*1-3-36-29(35)25-26(30-13-15-31(16-14-30)27(33)24-10-7-17-37-24)22-18-20(2)11-12-23(22)32(28(25)34)19-21-8-5-4-6-9-21/h4-14,19H,3,15-18,20H2,1-2H3;2*4-12,17-18H,3,13-16,19H2,1-2H3
InChIKeyBVMYVKMVBMTWDC-UHFFFAOYSA-N
XLogP13.29
TPSA228.69 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001542.80
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-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-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 157475270) is ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(F)cc3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccco3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2cc(C)ccc2n(Cc2ccccc2)c1=O.
What is the InChIKey of ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is BVMYVKMVBMTWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O4.C29H29N3O5.C29H29N3O4S/c1-3-39-31(38)27-28(33-15-17-34(18-16-33)29(36)23-10-12-24(32)13-11-23)25-19-21(2)9-14-26(25)35(30(27)37)20-22-7-5-4-6-8-22;2*1-3-36-29(35)25-26(30-13-15-31(16-14-30)27(33)24-10-7-17-37-24)22-18-20(2)11-12-23(22)32(28(25)34)19-21-8-5-4-6-9-21/h4-14,19H,3,15-18,20H2,1-2H3;2*4-12,17-18H,3,13-16,19H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1542.80 g/mol, XLogP of 13.29, 18 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-4-[4-(furan-2-carbonyl)piperazin-1-yl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-benzyl-6-methyl-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 157475270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).