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

C70H78ClN11O12S3 — CID 159024264

IUPACethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3ccsc3)CC2)c2ccccc21
InChIInChI=1S/C29H35ClN4O4.C21H22N4O4S.C20H21N3O4S2/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;1-23-17-8-4-3-7-16(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;1-21-16-6-4-3-5-15(16)17(18(20(21)25)29(2,26)27)22-8-10-23(11-9-22)19(24)14-7-12-28-13-14/h7-12,19H,5-6,13-18H2,1-4H3;3-9,14H,10-13H2,1-2H3;3-7,12-13H,8-11H2,1-2H3
InChIKeyJUCAUTATYLWSDA-UHFFFAOYSA-N
MW1397.11 g/mol
LogP7.32
Rot. Bonds14

About ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one (PubChem CID 159024264) has the molecular formula C70H78ClN11O12S3 and a molecular weight of 1397.11 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one
PubChem CID159024264
Molecular FormulaC70H78ClN11O12S3
Molecular Weight1397.11 g/mol
Exact Mass1395.47
IUPAC Nameethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one
SMILESCCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3ccsc3)CC2)c2ccccc21
InChIInChI=1S/C29H35ClN4O4.C21H22N4O4S.C20H21N3O4S2/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;1-23-17-8-4-3-7-16(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;1-21-16-6-4-3-5-15(16)17(18(20(21)25)29(2,26)27)22-8-10-23(11-9-22)19(24)14-7-12-28-13-14/h7-12,19H,5-6,13-18H2,1-4H3;3-9,14H,10-13H2,1-2H3;3-7,12-13H,8-11H2,1-2H3
InChIKeyJUCAUTATYLWSDA-UHFFFAOYSA-N
XLogP7.32
TPSA247.36 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001397.11
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one (CID 159024264) is ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one is CCOC(=O)c1c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c2cc(C)ccc2n(CCCN(C)C)c1=O.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3cccnc3)CC2)c2ccccc21.Cn1c(=O)c(S(C)(=O)=O)c(N2CCN(C(=O)c3ccsc3)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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one?
The InChIKey is JUCAUTATYLWSDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4.C21H22N4O4S.C20H21N3O4S2/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;1-23-17-8-4-3-7-16(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;1-21-16-6-4-3-5-15(16)17(18(20(21)25)29(2,26)27)22-8-10-23(11-9-22)19(24)14-7-12-28-13-14/h7-12,19H,5-6,13-18H2,1-4H3;3-9,14H,10-13H2,1-2H3;3-7,12-13H,8-11H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-chlorobenzoyl)piperazin-1-yl]-1-[3-(dimethylamino)propyl]-6-methyl-2-oxoquinoline-3-carboxylate;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one has a molecular weight of 1397.11 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 21 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;1-methyl-3-methylsulfonyl-4-[4-(pyridine-3-carbonyl)piperazin-1-yl]quinolin-2-one;1-methyl-3-methylsulfonyl-4-[4-(thiophene-3-carbonyl)piperazin-1-yl]quinolin-2-one is sourced from PubChem (CID 159024264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).