ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane

C84H91N11O12S — CID 161018040

IUPACethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
SMILESC.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc3ccccc3c2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C32H29N3O4S.C26H26N4O4.C23H24N4O4.3CH4/c1-2-39-32(38)28-29(33-15-17-34(18-16-33)30(36)27-12-7-19-40-27)25-10-5-6-11-26(25)35(31(28)37)21-22-13-14-23-8-3-4-9-24(23)20-22;1-3-34-26(33)22-23(18-9-5-7-11-21(18)28(2)25(22)32)29-12-14-30(15-13-29)24(31)20-16-17-8-4-6-10-19(17)27-20;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;;;/h3-14,19-20H,2,15-18,21H2,1H3;4-11,16,27H,3,12-15H2,1-2H3;4-11H,3,12-15H2,1-2H3;3*1H4
InChIKeyTXZFFATWQILQRA-UHFFFAOYSA-N
MW1478.78 g/mol
LogP12.54
Rot. Bonds14

About ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane

ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane (PubChem CID 161018040) has the molecular formula C84H91N11O12S and a molecular weight of 1478.78 g/mol. Its IUPAC name is ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane.

Molecular Properties

Compound Nameethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
PubChem CID161018040
Molecular FormulaC84H91N11O12S
Molecular Weight1478.78 g/mol
Exact Mass1477.66
IUPAC Nameethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane
SMILESC.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc3ccccc3c2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc2n(C)c1=O
InChIInChI=1S/C32H29N3O4S.C26H26N4O4.C23H24N4O4.3CH4/c1-2-39-32(38)28-29(33-15-17-34(18-16-33)30(36)27-12-7-19-40-27)25-10-5-6-11-26(25)35(31(28)37)21-22-13-14-23-8-3-4-9-24(23)20-22;1-3-34-26(33)22-23(18-9-5-7-11-21(18)28(2)25(22)32)29-12-14-30(15-13-29)24(31)20-16-17-8-4-6-10-19(17)27-20;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;;;/h3-14,19-20H,2,15-18,21H2,1H3;4-11,16,27H,3,12-15H2,1-2H3;4-11H,3,12-15H2,1-2H3;3*1H4
InChIKeyTXZFFATWQILQRA-UHFFFAOYSA-N
XLogP12.54
TPSA244.23 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001478.78
LogP ≤ 512.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
The IUPAC name of ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane (CID 161018040) is ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane.
What is the SMILES notation for ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
The canonical SMILES for ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane is C.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)c2ccccc2n(C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(Cc2ccc3ccccc3c2)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3ccncc3)CC2)c2ccccc2n(C)c1=O.
What is the InChIKey of ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
The InChIKey is TXZFFATWQILQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O4S.C26H26N4O4.C23H24N4O4.3CH4/c1-2-39-32(38)28-29(33-15-17-34(18-16-33)30(36)27-12-7-19-40-27)25-10-5-6-11-26(25)35(31(28)37)21-22-13-14-23-8-3-4-9-24(23)20-22;1-3-34-26(33)22-23(18-9-5-7-11-21(18)28(2)25(22)32)29-12-14-30(15-13-29)24(31)20-16-17-8-4-6-10-19(17)27-20;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;;;/h3-14,19-20H,2,15-18,21H2,1H3;4-11,16,27H,3,12-15H2,1-2H3;4-11H,3,12-15H2,1-2H3;3*1H4.
What are the key properties of ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane?
ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane has a molecular weight of 1478.78 g/mol, XLogP of 12.54, 14 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-methyl-2-oxo-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;ethyl 1-(naphthalen-2-ylmethyl)-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane is sourced from PubChem (CID 161018040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).