ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one

C79H101ClN12O12S2 — CID 161162840

IUPACethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESC.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C29H35ClN4O4.C26H32N4O4S.C21H22N4O4S.3CH4/c1-5-38-29(37)25-26(32-15-17-33(18-16-32)27(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)34(28(25)36)14-6-13-31(3)4;1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3;1-23-17-8-4-3-7-16(17)18(19(21(23)27)30(2,28)29)24-10-12-25(13-11-24)20(26)15-6-5-9-22-14-15;;;/h7-12,19H,5-6,13-18H2,1-4H3;5-7,9-11,18H,4,8,12-17H2,1-3H3;3-9,14H,10-13H2,1-2H3;3*1H4
InChIKeyUQDLSSPSADIBBB-UHFFFAOYSA-N
MW1510.34 g/mol
LogP10.42
Rot. Bonds19

About ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one

ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 161162840) has the molecular formula C79H101ClN12O12S2 and a molecular weight of 1510.34 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID161162840
Molecular FormulaC79H101ClN12O12S2
Molecular Weight1510.34 g/mol
Exact Mass1508.68
IUPAC Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESC.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21
InChIInChI=1S/C29H35ClN4O4.C26H32N4O4S.C21H22N4O4S.3CH4/c1-5-38-29(37)25-26(32-15-17-33(18-16-32)27(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)34(28(25)36)14-6-13-31(3)4;1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3;1-23-17-8-4-3-7-16(17)18(19(21(23)27)30(2,28)29)24-10-12-25(13-11-24)20(26)15-6-5-9-22-14-15;;;/h7-12,19H,5-6,13-18H2,1-4H3;5-7,9-11,18H,4,8,12-17H2,1-3H3;3-9,14H,10-13H2,1-2H3;3*1H4
InChIKeyUQDLSSPSADIBBB-UHFFFAOYSA-N
XLogP10.42
TPSA242.76 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds19
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001510.34
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Analyze ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The IUPAC name of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one (CID 161162840) is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one.
What is the SMILES notation for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The canonical SMILES for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one is C.C.C.CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.CCOC(=O)c1c(N2CCN(C(=O)c3cccs3)CC2)c2ccccc2n(CCCN(C)C)c1=O.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21.
What is the InChIKey of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is UQDLSSPSADIBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4.C26H32N4O4S.C21H22N4O4S.3CH4/c1-5-38-29(37)25-26(32-15-17-33(18-16-32)27(35)21-8-10-22(30)11-9-21)23-19-20(2)7-12-24(23)34(28(25)36)14-6-13-31(3)4;1-4-34-26(33)22-23(28-14-16-29(17-15-28)24(31)21-11-7-18-35-21)19-9-5-6-10-20(19)30(25(22)32)13-8-12-27(2)3;1-23-17-8-4-3-7-16(17)18(19(21(23)27)30(2,28)29)24-10-12-25(13-11-24)20(26)15-6-5-9-22-14-15;;;/h7-12,19H,5-6,13-18H2,1-4H3;5-7,9-11,18H,4,8,12-17H2,1-3H3;3-9,14H,10-13H2,1-2H3;3*1H4.
What are the key properties of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one?
ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1510.34 g/mol, XLogP of 10.42, 19 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;ethyl 1-[3-(dimethylamino)propyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]quinoline-3-carboxylate;methane;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 161162840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).