4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione

C284H312ClFN28O42S2 — CID 158444538

IUPAC4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione
SMILESC=C1CCC[C@H](N2Cc3c(OCc4ccc(C(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cc(F)cc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4cccc(CN)c4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4cccc(CN5CCOCC5)c4)cccc3C2=O)C(=O)C1.Cc1cnc(Nc2ccc(OCCCCCC(=O)NCc3ccc(COc4cccc5c4CN([C@H]4CCCC(=O)CC4=O)C5=O)cc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCC(=O)NCc1ccc(COc3cccc4c3CN([C@H]3CCCC(=O)CC3=O)C4=O)cc1)c1nnc(C)n1-2.O=C1C[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H58N6O8S.C49H52ClN7O6S.C28H31FN2O4.C28H30N2O5.2C28H32N2O4.C24H25N3O5.2C24H26N2O3/c1-34-29-53-50(56-48(34)54-38-11-8-13-41(27-38)66(62,63)33-51(2,3)4)55-37-22-24-40(25-23-37)64-26-7-5-6-17-47(60)52-30-35-18-20-36(21-19-35)32-65-46-16-10-14-42-43(46)31-57(49(42)61)44-15-9-12-39(58)28-45(44)59;1-29-30(2)64-49-45(29)46(34-19-21-35(50)22-20-34)53-39(47-55-54-31(3)57(47)49)25-44(61)51-23-7-5-4-6-14-43(60)52-26-32-15-17-33(18-16-32)28-63-42-13-9-11-37-38(42)27-56(48(37)62)40-12-8-10-36(58)24-41(40)59;1-19-3-2-4-25(26(32)13-19)31-17-24-23(28(31)33)14-22(29)15-27(24)35-18-21-7-5-20(6-8-21)16-30-9-11-34-12-10-30;1-19-4-2-6-24(25(31)16-19)30-17-23-22(28(30)33)5-3-7-26(23)35-18-20-8-10-21(11-9-20)27(32)29-12-14-34-15-13-29;1-20-5-2-9-25(26(31)15-20)30-18-24-23(28(30)32)8-4-10-27(24)34-19-22-7-3-6-21(16-22)17-29-11-13-33-14-12-29;1-20-4-2-6-25(26(31)16-20)30-18-24-23(28(30)32)5-3-7-27(24)34-19-22-10-8-21(9-11-22)17-29-12-14-33-15-13-29;28-22-12-20(23(29)25-22)27-14-19-18(24(27)30)2-1-3-21(19)32-15-17-6-4-16(5-7-17)13-26-8-10-31-11-9-26;1-16-5-2-9-21(22(27)11-16)26-14-20-19(24(26)28)8-4-10-23(20)29-15-18-7-3-6-17(12-18)13-25;1-16-4-2-6-21(22(27)12-16)26-14-20-19(24(26)28)5-3-7-23(20)29-15-18-10-8-17(13-25)9-11-18/h8,10-11,13-14,16,18-25,27,29,44H,5-7,9,12,15,17,26,28,30-33H2,1-4H3,(H,52,60)(H2,53,54,55,56);9,11,13,15-22,39-40H,4-8,10,12,14,23-28H2,1-3H3,(H,51,61)(H,52,60);5-8,14-15,25H,1-4,9-13,16-18H2;3,5,7-11,24H,1-2,4,6,12-18H2;3-4,6-8,10,16,25H,1-2,5,9,11-15,17-19H2;3,5,7-11,25H,1-2,4,6,12-19H2;1-7,20H,8-15H2,(H,25,28,29);3-4,6-8,10,12,21H,1-2,5,9,11,13-15,25H2;3,5,7-11,21H,1-2,4,6,12-15,25H2/t44-;39?,40-;25-;24-;2*25-;20-;2*21-/m000000000/s1
InChIKeyHDFMOJDJMMHGJS-GKJQKGLJSA-N
MW4908.36 g/mol
LogP42.38
Rot. Bonds74

About 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione

4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione (PubChem CID 158444538) has the molecular formula C284H312ClFN28O42S2 and a molecular weight of 4908.36 g/mol. Its IUPAC name is 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione
PubChem CID158444538
Molecular FormulaC284H312ClFN28O42S2
Molecular Weight4908.36 g/mol
Exact Mass4904.23
IUPAC Name4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione
SMILESC=C1CCC[C@H](N2Cc3c(OCc4ccc(C(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cc(F)cc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4cccc(CN)c4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4cccc(CN5CCOCC5)c4)cccc3C2=O)C(=O)C1.Cc1cnc(Nc2ccc(OCCCCCC(=O)NCc3ccc(COc4cccc5c4CN([C@H]4CCCC(=O)CC4=O)C5=O)cc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCC(=O)NCc1ccc(COc3cccc4c3CN([C@H]3CCCC(=O)CC3=O)C4=O)cc1)c1nnc(C)n1-2.O=C1C[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C51H58N6O8S.C49H52ClN7O6S.C28H31FN2O4.C28H30N2O5.2C28H32N2O4.C24H25N3O5.2C24H26N2O3/c1-34-29-53-50(56-48(34)54-38-11-8-13-41(27-38)66(62,63)33-51(2,3)4)55-37-22-24-40(25-23-37)64-26-7-5-6-17-47(60)52-30-35-18-20-36(21-19-35)32-65-46-16-10-14-42-43(46)31-57(49(42)61)44-15-9-12-39(58)28-45(44)59;1-29-30(2)64-49-45(29)46(34-19-21-35(50)22-20-34)53-39(47-55-54-31(3)57(47)49)25-44(61)51-23-7-5-4-6-14-43(60)52-26-32-15-17-33(18-16-32)28-63-42-13-9-11-37-38(42)27-56(48(37)62)40-12-8-10-36(58)24-41(40)59;1-19-3-2-4-25(26(32)13-19)31-17-24-23(28(31)33)14-22(29)15-27(24)35-18-21-7-5-20(6-8-21)16-30-9-11-34-12-10-30;1-19-4-2-6-24(25(31)16-19)30-17-23-22(28(30)33)5-3-7-26(23)35-18-20-8-10-21(11-9-20)27(32)29-12-14-34-15-13-29;1-20-5-2-9-25(26(31)15-20)30-18-24-23(28(30)32)8-4-10-27(24)34-19-22-7-3-6-21(16-22)17-29-11-13-33-14-12-29;1-20-4-2-6-25(26(31)16-20)30-18-24-23(28(30)32)5-3-7-27(24)34-19-22-10-8-21(9-11-22)17-29-12-14-33-15-13-29;28-22-12-20(23(29)25-22)27-14-19-18(24(27)30)2-1-3-21(19)32-15-17-6-4-16(5-7-17)13-26-8-10-31-11-9-26;1-16-5-2-9-21(22(27)11-16)26-14-20-19(24(26)28)8-4-10-23(20)29-15-18-7-3-6-17(12-18)13-25;1-16-4-2-6-21(22(27)12-16)26-14-20-19(24(26)28)5-3-7-23(20)29-15-18-10-8-17(13-25)9-11-18/h8,10-11,13-14,16,18-25,27,29,44H,5-7,9,12,15,17,26,28,30-33H2,1-4H3,(H,52,60)(H2,53,54,55,56);9,11,13,15-22,39-40H,4-8,10,12,14,23-28H2,1-3H3,(H,51,61)(H,52,60);5-8,14-15,25H,1-4,9-13,16-18H2;3,5,7-11,24H,1-2,4,6,12-18H2;3-4,6-8,10,16,25H,1-2,5,9,11-15,17-19H2;3,5,7-11,25H,1-2,4,6,12-19H2;1-7,20H,8-15H2,(H,25,28,29);3-4,6-8,10,12,21H,1-2,5,9,11,13-15,25H2;3,5,7-11,21H,1-2,4,6,12-15,25H2/t44-;39?,40-;25-;24-;2*25-;20-;2*21-/m000000000/s1
InChIKeyHDFMOJDJMMHGJS-GKJQKGLJSA-N
XLogP42.38
TPSA837.77 Ų
H-Bond Donors8
H-Bond Acceptors57
Rotatable Bonds74
Heavy Atoms358
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004908.36
LogP ≤ 542.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1057

Analyze 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione (CID 158444538) is 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione is C=C1CCC[C@H](N2Cc3c(OCc4ccc(C(=O)N5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cc(F)cc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4cccc(CN)c4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4cccc(CN5CCOCC5)c4)cccc3C2=O)C(=O)C1.Cc1cnc(Nc2ccc(OCCCCCC(=O)NCc3ccc(COc4cccc5c4CN([C@H]4CCCC(=O)CC4=O)C5=O)cc3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCC(=O)NCc1ccc(COc3cccc4c3CN([C@H]3CCCC(=O)CC3=O)C4=O)cc1)c1nnc(C)n1-2.O=C1C[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione?
The InChIKey is HDFMOJDJMMHGJS-GKJQKGLJSA-N. The full InChI is InChI=1S/C51H58N6O8S.C49H52ClN7O6S.C28H31FN2O4.C28H30N2O5.2C28H32N2O4.C24H25N3O5.2C24H26N2O3/c1-34-29-53-50(56-48(34)54-38-11-8-13-41(27-38)66(62,63)33-51(2,3)4)55-37-22-24-40(25-23-37)64-26-7-5-6-17-47(60)52-30-35-18-20-36(21-19-35)32-65-46-16-10-14-42-43(46)31-57(49(42)61)44-15-9-12-39(58)28-45(44)59;1-29-30(2)64-49-45(29)46(34-19-21-35(50)22-20-34)53-39(47-55-54-31(3)57(47)49)25-44(61)51-23-7-5-4-6-14-43(60)52-26-32-15-17-33(18-16-32)28-63-42-13-9-11-37-38(42)27-56(48(37)62)40-12-8-10-36(58)24-41(40)59;1-19-3-2-4-25(26(32)13-19)31-17-24-23(28(31)33)14-22(29)15-27(24)35-18-21-7-5-20(6-8-21)16-30-9-11-34-12-10-30;1-19-4-2-6-24(25(31)16-19)30-17-23-22(28(30)33)5-3-7-26(23)35-18-20-8-10-21(11-9-20)27(32)29-12-14-34-15-13-29;1-20-5-2-9-25(26(31)15-20)30-18-24-23(28(30)32)8-4-10-27(24)34-19-22-7-3-6-21(16-22)17-29-11-13-33-14-12-29;1-20-4-2-6-25(26(31)16-20)30-18-24-23(28(30)32)5-3-7-27(24)34-19-22-10-8-21(9-11-22)17-29-12-14-33-15-13-29;28-22-12-20(23(29)25-22)27-14-19-18(24(27)30)2-1-3-21(19)32-15-17-6-4-16(5-7-17)13-26-8-10-31-11-9-26;1-16-5-2-9-21(22(27)11-16)26-14-20-19(24(26)28)8-4-10-23(20)29-15-18-7-3-6-17(12-18)13-25;1-16-4-2-6-21(22(27)12-16)26-14-20-19(24(26)28)5-3-7-23(20)29-15-18-10-8-17(13-25)9-11-18/h8,10-11,13-14,16,18-25,27,29,44H,5-7,9,12,15,17,26,28,30-33H2,1-4H3,(H,52,60)(H2,53,54,55,56);9,11,13,15-22,39-40H,4-8,10,12,14,23-28H2,1-3H3,(H,51,61)(H,52,60);5-8,14-15,25H,1-4,9-13,16-18H2;3,5,7-11,24H,1-2,4,6,12-18H2;3-4,6-8,10,16,25H,1-2,5,9,11-15,17-19H2;3,5,7-11,25H,1-2,4,6,12-19H2;1-7,20H,8-15H2,(H,25,28,29);3-4,6-8,10,12,21H,1-2,5,9,11,13-15,25H2;3,5,7-11,21H,1-2,4,6,12-15,25H2/t44-;39?,40-;25-;24-;2*25-;20-;2*21-/m000000000/s1.
What are the key properties of 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione?
4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione has a molecular weight of 4908.36 g/mol, XLogP of 42.38, 74 rotatable bonds, 8 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;4-[[4-(aminomethyl)phenyl]methoxy]-2-[(1S)-4-methylidene-2-oxocycloheptyl]-3H-isoindol-1-one;7-[[2-[7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-2,4-dioxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-fluoro-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholine-4-carbonyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(3S)-3-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 158444538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).