(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

C197H197N21O38S — CID 161152516

IUPAC(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.O=C1CCC(N2Cc3c(OCc4cc5ccc(CN6CCOCC6)cc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(=O)O)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(Cn5ccnn5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(Cn5nccn5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccccn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H28N2O6.C27H28N2O6.C27H30N2O5.2C24H22N4O4.C24H24N2O4.C23H25N3O5S.C20H18N2O4/c31-20-6-7-24(25(32)14-20)30-16-23-22(28(30)33)2-1-3-26(23)35-17-21-13-19-5-4-18(12-27(19)36-21)15-29-8-10-34-11-9-29;30-19-10-11-22(24(31)13-19)29-15-21-20(26(29)32)3-1-5-25(21)35-16-18-8-6-17(7-9-18)14-28-12-2-4-23(28)27(33)34;30-21-9-10-24(25(31)15-21)29-17-23-22(27(29)32)3-1-4-26(23)34-18-20-7-5-19(6-8-20)16-28-11-2-13-33-14-12-28;29-18-8-9-21(22(30)12-18)28-14-20-19(24(28)31)2-1-3-23(20)32-15-17-6-4-16(5-7-17)13-27-11-10-25-26-27;29-18-8-9-21(22(30)12-18)27-14-20-19(24(27)31)2-1-3-23(20)32-15-17-6-4-16(5-7-17)13-28-25-10-11-26-28;1-25-11-16-6-5-15(9-17(16)12-25)14-30-23-4-2-3-19-20(23)13-26(24(19)29)21-8-7-18(27)10-22(21)28;27-16-4-5-19(20(28)10-16)26-12-18-17(23(26)29)2-1-3-21(18)31-13-22-24-15(14-32-22)11-25-6-8-30-9-7-25;23-14-7-8-17(18(24)10-14)22-11-16-15(20(22)25)5-3-6-19(16)26-12-13-4-1-2-9-21-13/h1-5,12-13,24H,6-11,14-17H2;1,3,5-9,22-23H,2,4,10-16H2,(H,33,34);1,3-8,24H,2,9-18H2;2*1-7,10-11,21H,8-9,12-15H2;2-6,9,21H,7-8,10-14H2,1H3;1-3,14,19H,4-13H2;1-6,9,17H,7-8,10-12H2/t;22?,23-;;;;;;/m.0....../s1
InChIKeyUOWGLQLHCQEAQQ-JTRCDNGRSA-N
MW3498.92 g/mol
LogP22.06
Rot. Bonds45

About (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione

(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (PubChem CID 161152516) has the molecular formula C197H197N21O38S and a molecular weight of 3498.92 g/mol. Its IUPAC name is (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
PubChem CID161152516
Molecular FormulaC197H197N21O38S
Molecular Weight3498.92 g/mol
Exact Mass3496.38
IUPAC Name(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione
SMILESCN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.O=C1CCC(N2Cc3c(OCc4cc5ccc(CN6CCOCC6)cc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(=O)O)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(Cn5ccnn5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(Cn5nccn5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccccn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H28N2O6.C27H28N2O6.C27H30N2O5.2C24H22N4O4.C24H24N2O4.C23H25N3O5S.C20H18N2O4/c31-20-6-7-24(25(32)14-20)30-16-23-22(28(30)33)2-1-3-26(23)35-17-21-13-19-5-4-18(12-27(19)36-21)15-29-8-10-34-11-9-29;30-19-10-11-22(24(31)13-19)29-15-21-20(26(29)32)3-1-5-25(21)35-16-18-8-6-17(7-9-18)14-28-12-2-4-23(28)27(33)34;30-21-9-10-24(25(31)15-21)29-17-23-22(27(29)32)3-1-4-26(23)34-18-20-7-5-19(6-8-20)16-28-11-2-13-33-14-12-28;29-18-8-9-21(22(30)12-18)28-14-20-19(24(28)31)2-1-3-23(20)32-15-17-6-4-16(5-7-17)13-27-11-10-25-26-27;29-18-8-9-21(22(30)12-18)27-14-20-19(24(27)31)2-1-3-23(20)32-15-17-6-4-16(5-7-17)13-28-25-10-11-26-28;1-25-11-16-6-5-15(9-17(16)12-25)14-30-23-4-2-3-19-20(23)13-26(24(19)29)21-8-7-18(27)10-22(21)28;27-16-4-5-19(20(28)10-16)26-12-18-17(23(26)29)2-1-3-21(18)31-13-22-24-15(14-32-22)11-25-6-8-30-9-7-25;23-14-7-8-17(18(24)10-14)22-11-16-15(20(22)25)5-3-6-19(16)26-12-13-4-1-2-9-21-13/h1-5,12-13,24H,6-11,14-17H2;1,3,5-9,22-23H,2,4,10-16H2,(H,33,34);1,3-8,24H,2,9-18H2;2*1-7,10-11,21H,8-9,12-15H2;2-6,9,21H,7-8,10-14H2,1H3;1-3,14,19H,4-13H2;1-6,9,17H,7-8,10-12H2/t;22?,23-;;;;;;/m.0....../s1
InChIKeyUOWGLQLHCQEAQQ-JTRCDNGRSA-N
XLogP22.06
TPSA690.97 Ų
H-Bond Donors1
H-Bond Acceptors51
Rotatable Bonds45
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003498.92
LogP ≤ 522.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The IUPAC name of (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione (CID 161152516) is (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione.
What is the SMILES notation for (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The canonical SMILES for (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is CN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.O=C1CCC(N2Cc3c(OCc4cc5ccc(CN6CCOCC6)cc5o4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(=O)O)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(Cn5ccnn5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(Cn5nccn5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccccn4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1.
What is the InChIKey of (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
The InChIKey is UOWGLQLHCQEAQQ-JTRCDNGRSA-N. The full InChI is InChI=1S/C28H28N2O6.C27H28N2O6.C27H30N2O5.2C24H22N4O4.C24H24N2O4.C23H25N3O5S.C20H18N2O4/c31-20-6-7-24(25(32)14-20)30-16-23-22(28(30)33)2-1-3-26(23)35-17-21-13-19-5-4-18(12-27(19)36-21)15-29-8-10-34-11-9-29;30-19-10-11-22(24(31)13-19)29-15-21-20(26(29)32)3-1-5-25(21)35-16-18-8-6-17(7-9-18)14-28-12-2-4-23(28)27(33)34;30-21-9-10-24(25(31)15-21)29-17-23-22(27(29)32)3-1-4-26(23)34-18-20-7-5-19(6-8-20)16-28-11-2-13-33-14-12-28;29-18-8-9-21(22(30)12-18)28-14-20-19(24(28)31)2-1-3-23(20)32-15-17-6-4-16(5-7-17)13-27-11-10-25-26-27;29-18-8-9-21(22(30)12-18)27-14-20-19(24(27)31)2-1-3-23(20)32-15-17-6-4-16(5-7-17)13-28-25-10-11-26-28;1-25-11-16-6-5-15(9-17(16)12-25)14-30-23-4-2-3-19-20(23)13-26(24(19)29)21-8-7-18(27)10-22(21)28;27-16-4-5-19(20(28)10-16)26-12-18-17(23(26)29)2-1-3-21(18)31-13-22-24-15(14-32-22)11-25-6-8-30-9-7-25;23-14-7-8-17(18(24)10-14)22-11-16-15(20(22)25)5-3-6-19(16)26-12-13-4-1-2-9-21-13/h1-5,12-13,24H,6-11,14-17H2;1,3,5-9,22-23H,2,4,10-16H2,(H,33,34);1,3-8,24H,2,9-18H2;2*1-7,10-11,21H,8-9,12-15H2;2-6,9,21H,7-8,10-14H2,1H3;1-3,14,19H,4-13H2;1-6,9,17H,7-8,10-12H2/t;22?,23-;;;;;;/m.0....../s1.
What are the key properties of (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione?
(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione has a molecular weight of 3498.92 g/mol, XLogP of 22.06, 45 rotatable bonds, 1 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[6-(morpholin-4-ylmethyl)-1-benzofuran-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[[4-(1,4-oxazepan-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-1-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-[[4-(triazol-2-ylmethyl)phenyl]methoxy]-1H-isoindol-2-yl]cyclohexane-1,3-dione is sourced from PubChem (CID 161152516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).