ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

C77H78N10O13S2 — CID 159140315

IUPACethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(=O)c2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CC2)c1=O
InChIInChI=1S/C29H27N3O5S.C25H27N3O4S.C23H24N4O4/c1-2-37-29(36)25-26(30-14-16-31(17-15-30)27(34)24-13-8-18-38-24)21-11-6-7-12-22(21)32(28(25)35)19-23(33)20-9-4-3-5-10-20;1-2-32-25(31)21-22(26-11-13-27(14-12-26)23(29)20-8-5-15-33-20)18-6-3-4-7-19(18)28(24(21)30)16-17-9-10-17;1-3-31-23(30)19-20(16-8-4-5-10-18(16)25(2)22(19)29)26-12-14-27(15-13-26)21(28)17-9-6-7-11-24-17/h3-13,18H,2,14-17,19H2,1H3;3-8,15,17H,2,9-14,16H2,1H3;4-11H,3,12-15H2,1-2H3
InChIKeyKIAARSQZUOIWMK-UHFFFAOYSA-N
MW1415.66 g/mol
LogP9.77
Rot. Bonds17

About ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate

ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (PubChem CID 159140315) has the molecular formula C77H78N10O13S2 and a molecular weight of 1415.66 g/mol. Its IUPAC name is ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
PubChem CID159140315
Molecular FormulaC77H78N10O13S2
Molecular Weight1415.66 g/mol
Exact Mass1414.52
IUPAC Nameethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(=O)c2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CC2)c1=O
InChIInChI=1S/C29H27N3O5S.C25H27N3O4S.C23H24N4O4/c1-2-37-29(36)25-26(30-14-16-31(17-15-30)27(34)24-13-8-18-38-24)21-11-6-7-12-22(21)32(28(25)35)19-23(33)20-9-4-3-5-10-20;1-2-32-25(31)21-22(26-11-13-27(14-12-26)23(29)20-8-5-15-33-20)18-6-3-4-7-19(18)28(24(21)30)16-17-9-10-17;1-3-31-23(30)19-20(16-8-4-5-10-18(16)25(2)22(19)29)26-12-14-27(15-13-26)21(28)17-9-6-7-11-24-17/h3-13,18H,2,14-17,19H2,1H3;3-8,15,17H,2,9-14,16H2,1H3;4-11H,3,12-15H2,1-2H3
InChIKeyKIAARSQZUOIWMK-UHFFFAOYSA-N
XLogP9.77
TPSA245.51 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.66
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-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-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The IUPAC name of ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate (CID 159140315) is ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is CCOC(=O)c1c(N2CCN(C(=O)c3ccccn3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC(=O)c2ccccc2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CC2CC2)c1=O.
What is the InChIKey of ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
The InChIKey is KIAARSQZUOIWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5S.C25H27N3O4S.C23H24N4O4/c1-2-37-29(36)25-26(30-14-16-31(17-15-30)27(34)24-13-8-18-38-24)21-11-6-7-12-22(21)32(28(25)35)19-23(33)20-9-4-3-5-10-20;1-2-32-25(31)21-22(26-11-13-27(14-12-26)23(29)20-8-5-15-33-20)18-6-3-4-7-19(18)28(24(21)30)16-17-9-10-17;1-3-31-23(30)19-20(16-8-4-5-10-18(16)25(2)22(19)29)26-12-14-27(15-13-26)21(28)17-9-6-7-11-24-17/h3-13,18H,2,14-17,19H2,1H3;3-8,15,17H,2,9-14,16H2,1H3;4-11H,3,12-15H2,1-2H3.
What are the key properties of ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate?
ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate has a molecular weight of 1415.66 g/mol, XLogP of 9.77, 17 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(cyclopropylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 2-oxo-1-phenacyl-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate is sourced from PubChem (CID 159140315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).