5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione

C246H250N24O43S5 — CID 158919169

IUPAC5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(S(C)(=O)=O)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(SC)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)nc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)nn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(S(=O)(=O)CC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)ccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(SCC)cc4)ccc3C2=O)C(=O)C1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C27H30N2O3.C26H27NO3S.C25H25N3O5.C25H26N2O5S.C25H26N2O4.C25H25NO5S.C24H25N3O4.C23H24N4O4.C23H21N3O6S.C23H21N3O4S/c1-17-5-13-23(25(31)28-17)29-16-20-15-18(6-12-22(20)26(29)32)7-14-24(30)19-8-10-21(11-9-19)27(2,3)4;1-3-31-21-9-7-19(8-10-21)24(28)13-6-18-5-11-22-20(15-18)16-27(26(22)30)23-12-4-17(2)14-25(23)29;1-4-33-21-10-7-17(14-26-21)20(29)9-6-16-5-8-18-19(13-16)23(31)28(22(18)30)25(3)12-11-15(2)27-24(25)32;1-3-33(31,32)20-9-7-18(8-10-20)23(28)13-6-17-5-11-21-19(14-17)15-27(25(21)30)22-12-4-16(2)26-24(22)29;1-3-31-20-9-7-18(8-10-20)23(28)13-6-17-5-11-21-19(14-17)15-27(25(21)30)22-12-4-16(2)26-24(22)29;1-16-3-11-22(24(28)13-16)26-15-19-14-17(4-10-21(19)25(26)29)5-12-23(27)18-6-8-20(9-7-18)32(2,30)31;1-3-31-22-11-7-17(13-25-22)21(28)10-6-16-5-8-19-18(12-16)14-27(24(19)30)20-9-4-15(2)26-23(20)29;1-3-31-21-11-8-18(25-26-21)20(28)10-6-15-5-7-17-16(12-15)13-27(23(17)30)19-9-4-14(2)24-22(19)29;1-13-3-9-19(21(28)25-13)26-22(29)16-7-4-14(11-17(16)23(26)30)5-10-20(27)18-8-6-15(12-24-18)33(2,31)32;1-13-3-9-19(21(28)25-13)26-22(29)16-7-4-14(11-17(16)23(26)30)5-10-20(27)18-8-6-15(31-2)12-24-18/h6,8-12,15,23H,1,5,7,13-14,16H2,2-4H3,(H,28,31);5,7-11,15,23H,2-4,6,12-14,16H2,1H3;5,7-8,10,13-14H,2,4,6,9,11-12H2,1,3H3,(H,27,32);5,7-11,14,22H,2-4,6,12-13,15H2,1H3,(H,26,29);5,7-11,14,22H,2-4,6,12-13,15H2,1H3,(H,26,29);4,6-10,14,22H,1,3,5,11-13,15H2,2H3;5,7-8,11-13,20H,2-4,6,9-10,14H2,1H3,(H,26,29);5,7-8,11-12,19H,2-4,6,9-10,13H2,1H3,(H,24,29);4,6-8,11-12,19H,1,3,5,9-10H2,2H3,(H,25,28);4,6-8,11-12,19H,1,3,5,9-10H2,2H3,(H,25,28)/t;;25-;;;;;;;/m..0......./s1
InChIKeyJHPSJIVAGVEYGW-CLGTUTEHSA-N
MW4391.17 g/mol
LogP33.28
Rot. Bonds65

About 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione

5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione (PubChem CID 158919169) has the molecular formula C246H250N24O43S5 and a molecular weight of 4391.17 g/mol. Its IUPAC name is 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
PubChem CID158919169
Molecular FormulaC246H250N24O43S5
Molecular Weight4391.17 g/mol
Exact Mass4387.67
IUPAC Name5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(S(C)(=O)=O)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(SC)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)nc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)nn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(S(=O)(=O)CC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)ccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(SCC)cc4)ccc3C2=O)C(=O)C1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)nc4)cc3C2=O)C(=O)N1
InChIInChI=1S/C27H30N2O3.C26H27NO3S.C25H25N3O5.C25H26N2O5S.C25H26N2O4.C25H25NO5S.C24H25N3O4.C23H24N4O4.C23H21N3O6S.C23H21N3O4S/c1-17-5-13-23(25(31)28-17)29-16-20-15-18(6-12-22(20)26(29)32)7-14-24(30)19-8-10-21(11-9-19)27(2,3)4;1-3-31-21-9-7-19(8-10-21)24(28)13-6-18-5-11-22-20(15-18)16-27(26(22)30)23-12-4-17(2)14-25(23)29;1-4-33-21-10-7-17(14-26-21)20(29)9-6-16-5-8-18-19(13-16)23(31)28(22(18)30)25(3)12-11-15(2)27-24(25)32;1-3-33(31,32)20-9-7-18(8-10-20)23(28)13-6-17-5-11-21-19(14-17)15-27(25(21)30)22-12-4-16(2)26-24(22)29;1-3-31-20-9-7-18(8-10-20)23(28)13-6-17-5-11-21-19(14-17)15-27(25(21)30)22-12-4-16(2)26-24(22)29;1-16-3-11-22(24(28)13-16)26-15-19-14-17(4-10-21(19)25(26)29)5-12-23(27)18-6-8-20(9-7-18)32(2,30)31;1-3-31-22-11-7-17(13-25-22)21(28)10-6-16-5-8-19-18(12-16)14-27(24(19)30)20-9-4-15(2)26-23(20)29;1-3-31-21-11-8-18(25-26-21)20(28)10-6-15-5-7-17-16(12-15)13-27(23(17)30)19-9-4-14(2)24-22(19)29;1-13-3-9-19(21(28)25-13)26-22(29)16-7-4-14(11-17(16)23(26)30)5-10-20(27)18-8-6-15(12-24-18)33(2,31)32;1-13-3-9-19(21(28)25-13)26-22(29)16-7-4-14(11-17(16)23(26)30)5-10-20(27)18-8-6-15(31-2)12-24-18/h6,8-12,15,23H,1,5,7,13-14,16H2,2-4H3,(H,28,31);5,7-11,15,23H,2-4,6,12-14,16H2,1H3;5,7-8,10,13-14H,2,4,6,9,11-12H2,1,3H3,(H,27,32);5,7-11,14,22H,2-4,6,12-13,15H2,1H3,(H,26,29);5,7-11,14,22H,2-4,6,12-13,15H2,1H3,(H,26,29);4,6-10,14,22H,1,3,5,11-13,15H2,2H3;5,7-8,11-13,20H,2-4,6,9-10,14H2,1H3,(H,26,29);5,7-8,11-12,19H,2-4,6,9-10,13H2,1H3,(H,24,29);4,6-8,11-12,19H,1,3,5,9-10H2,2H3,(H,25,28);4,6-8,11-12,19H,1,3,5,9-10H2,2H3,(H,25,28)/t;;25-;;;;;;;/m..0......./s1
InChIKeyJHPSJIVAGVEYGW-CLGTUTEHSA-N
XLogP33.28
TPSA908.63 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds65
Heavy Atoms318
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004391.17
LogP ≤ 533.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Analyze 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione (CID 158919169) is 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(S(C)(=O)=O)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(CCC(=O)c4ccc(SC)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(C(C)(C)C)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)nc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(OCC)nn4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(S(=O)(=O)CC)cc4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)ccc3C2=O)C(=O)C1.C=C1CCC(N2Cc3cc(CCC(=O)c4ccc(SCC)cc4)ccc3C2=O)C(=O)C1.C=C1CC[C@](C)(N2C(=O)c3ccc(CCC(=O)c4ccc(OCC)nc4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is JHPSJIVAGVEYGW-CLGTUTEHSA-N. The full InChI is InChI=1S/C27H30N2O3.C26H27NO3S.C25H25N3O5.C25H26N2O5S.C25H26N2O4.C25H25NO5S.C24H25N3O4.C23H24N4O4.C23H21N3O6S.C23H21N3O4S/c1-17-5-13-23(25(31)28-17)29-16-20-15-18(6-12-22(20)26(29)32)7-14-24(30)19-8-10-21(11-9-19)27(2,3)4;1-3-31-21-9-7-19(8-10-21)24(28)13-6-18-5-11-22-20(15-18)16-27(26(22)30)23-12-4-17(2)14-25(23)29;1-4-33-21-10-7-17(14-26-21)20(29)9-6-16-5-8-18-19(13-16)23(31)28(22(18)30)25(3)12-11-15(2)27-24(25)32;1-3-33(31,32)20-9-7-18(8-10-20)23(28)13-6-17-5-11-21-19(14-17)15-27(25(21)30)22-12-4-16(2)26-24(22)29;1-3-31-20-9-7-18(8-10-20)23(28)13-6-17-5-11-21-19(14-17)15-27(25(21)30)22-12-4-16(2)26-24(22)29;1-16-3-11-22(24(28)13-16)26-15-19-14-17(4-10-21(19)25(26)29)5-12-23(27)18-6-8-20(9-7-18)32(2,30)31;1-3-31-22-11-7-17(13-25-22)21(28)10-6-16-5-8-19-18(12-16)14-27(24(19)30)20-9-4-15(2)26-23(20)29;1-3-31-21-11-8-18(25-26-21)20(28)10-6-15-5-7-17-16(12-15)13-27(23(17)30)19-9-4-14(2)24-22(19)29;1-13-3-9-19(21(28)25-13)26-22(29)16-7-4-14(11-17(16)23(26)30)5-10-20(27)18-8-6-15(12-24-18)33(2,31)32;1-13-3-9-19(21(28)25-13)26-22(29)16-7-4-14(11-17(16)23(26)30)5-10-20(27)18-8-6-15(31-2)12-24-18/h6,8-12,15,23H,1,5,7,13-14,16H2,2-4H3,(H,28,31);5,7-11,15,23H,2-4,6,12-14,16H2,1H3;5,7-8,10,13-14H,2,4,6,9,11-12H2,1,3H3,(H,27,32);5,7-11,14,22H,2-4,6,12-13,15H2,1H3,(H,26,29);5,7-11,14,22H,2-4,6,12-13,15H2,1H3,(H,26,29);4,6-10,14,22H,1,3,5,11-13,15H2,2H3;5,7-8,11-13,20H,2-4,6,9-10,14H2,1H3,(H,26,29);5,7-8,11-12,19H,2-4,6,9-10,13H2,1H3,(H,24,29);4,6-8,11-12,19H,1,3,5,9-10H2,2H3,(H,25,28);4,6-8,11-12,19H,1,3,5,9-10H2,2H3,(H,25,28)/t;;25-;;;;;;;/m..0......./s1.
What are the key properties of 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione?
5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 4391.17 g/mol, XLogP of 33.28, 65 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-tert-butylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(4-ethoxyphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxypyridazin-3-yl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[3-(6-ethoxy-3-pyridinyl)-3-oxopropyl]-2-[(3S)-3-methyl-6-methylidene-2-oxopiperidin-3-yl]isoindole-1,3-dione;5-[3-(4-ethylsulfanylphenyl)-3-oxopropyl]-2-(4-methylidene-2-oxocyclohexyl)-3H-isoindol-1-one;5-[3-(4-ethylsulfonylphenyl)-3-oxopropyl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;2-(4-methylidene-2-oxocyclohexyl)-5-[3-(4-methylsulfonylphenyl)-3-oxopropyl]-3H-isoindol-1-one;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfanyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione;2-(6-methylidene-2-oxopiperidin-3-yl)-5-[3-(5-methylsulfonyl-2-pyridinyl)-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 158919169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).