(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride

C180H184ClN17O37S — CID 158708132

IUPAC(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride
SMILESCN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.Cc1c(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)oc2ccccc12.Cl.Cn1nc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2ccccc21.O=C1CCC(N2Cc3c(OCC4CCCOC4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCC4CCNCC4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(=O)O)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/C27H28N2O6.C24H24N2O4.C24H21NO5.C23H25N3O5S.C22H20N4O4.C20H18N2O4.C20H24N2O4.C20H23NO5.ClH/c30-19-10-11-22(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;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;1-14-16-5-2-3-7-22(16)30-23(14)13-29-21-8-4-6-17-18(21)12-25(24(17)28)19-10-9-15(26)11-20(19)27;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;1-25-17-7-3-2-5-14(17)16(24-25)12-30-19-8-4-6-13-15(19)11-26(22(13)29)18-9-10-20(27)23-21(18)28;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;23-14-4-5-17(18(24)10-14)22-11-16-15(20(22)25)2-1-3-19(16)26-12-13-6-8-21-9-7-13;22-14-6-7-17(18(23)9-14)21-10-16-15(20(21)24)4-1-5-19(16)26-12-13-3-2-8-25-11-13;/h1,3,5-9,22-23H,2,4,10-16H2,(H,33,34);2-6,9,21H,7-8,10-14H2,1H3;2-8,19H,9-13H2,1H3;1-3,14,19H,4-13H2;2-8,18H,9-12H2,1H3,(H,23,27,28);1-6,9,17H,7-8,10-12H2;1-3,13,17,21H,4-12H2;1,4-5,13,17H,2-3,6-12H2;1H/t22?,23-;;;;;;;;/m0......../s1
InChIKeyNVOOMBYKHGXJLR-WGULSNFJSA-N
MW3245.05 g/mol
LogP20.48
Rot. Bonds37

About (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride

(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride (PubChem CID 158708132) has the molecular formula C180H184ClN17O37S and a molecular weight of 3245.05 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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride.

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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride
PubChem CID158708132
Molecular FormulaC180H184ClN17O37S
Molecular Weight3245.05 g/mol
Exact Mass3242.24
IUPAC Name(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride
SMILESCN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.Cc1c(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)oc2ccccc12.Cl.Cn1nc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2ccccc21.O=C1CCC(N2Cc3c(OCC4CCCOC4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCC4CCNCC4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(=O)O)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/C27H28N2O6.C24H24N2O4.C24H21NO5.C23H25N3O5S.C22H20N4O4.C20H18N2O4.C20H24N2O4.C20H23NO5.ClH/c30-19-10-11-22(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;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;1-14-16-5-2-3-7-22(16)30-23(14)13-29-21-8-4-6-17-18(21)12-25(24(17)28)19-10-9-15(26)11-20(19)27;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;1-25-17-7-3-2-5-14(17)16(24-25)12-30-19-8-4-6-13-15(19)11-26(22(13)29)18-9-10-20(27)23-21(18)28;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;23-14-4-5-17(18(24)10-14)22-11-16-15(20(22)25)2-1-3-19(16)26-12-13-6-8-21-9-7-13;22-14-6-7-17(18(23)9-14)21-10-16-15(20(21)24)4-1-5-19(16)26-12-13-3-2-8-25-11-13;/h1,3,5-9,22-23H,2,4,10-16H2,(H,33,34);2-6,9,21H,7-8,10-14H2,1H3;2-8,19H,9-13H2,1H3;1-3,14,19H,4-13H2;2-8,18H,9-12H2,1H3,(H,23,27,28);1-6,9,17H,7-8,10-12H2;1-3,13,17,21H,4-12H2;1,4-5,13,17H,2-3,6-12H2;1H/t22?,23-;;;;;;;;/m0......../s1
InChIKeyNVOOMBYKHGXJLR-WGULSNFJSA-N
XLogP20.48
TPSA655.72 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds37
Heavy Atoms236
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003245.05
LogP ≤ 520.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride with MolForge

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

Launch Full Analysis

Related Compounds

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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride?
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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride (CID 158708132) is (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride.
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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride?
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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride is CN1Cc2ccc(COc3cccc4c3CN(C3CCC(=O)CC3=O)C4=O)cc2C1.Cc1c(COc2cccc3c2CN(C2CCC(=O)CC2=O)C3=O)oc2ccccc12.Cl.Cn1nc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)c2ccccc21.O=C1CCC(N2Cc3c(OCC4CCCOC4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCC4CCNCC4)cccc3C2=O)C(=O)C1.O=C1CCC(N2Cc3c(OCc4ccc(CN5CCC[C@H]5C(=O)O)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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride?
The InChIKey is NVOOMBYKHGXJLR-WGULSNFJSA-N. The full InChI is InChI=1S/C27H28N2O6.C24H24N2O4.C24H21NO5.C23H25N3O5S.C22H20N4O4.C20H18N2O4.C20H24N2O4.C20H23NO5.ClH/c30-19-10-11-22(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;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;1-14-16-5-2-3-7-22(16)30-23(14)13-29-21-8-4-6-17-18(21)12-25(24(17)28)19-10-9-15(26)11-20(19)27;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;1-25-17-7-3-2-5-14(17)16(24-25)12-30-19-8-4-6-13-15(19)11-26(22(13)29)18-9-10-20(27)23-21(18)28;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;23-14-4-5-17(18(24)10-14)22-11-16-15(20(22)25)2-1-3-19(16)26-12-13-6-8-21-9-7-13;22-14-6-7-17(18(23)9-14)21-10-16-15(20(21)24)4-1-5-19(16)26-12-13-3-2-8-25-11-13;/h1,3,5-9,22-23H,2,4,10-16H2,(H,33,34);2-6,9,21H,7-8,10-14H2,1H3;2-8,19H,9-13H2,1H3;1-3,14,19H,4-13H2;2-8,18H,9-12H2,1H3,(H,23,27,28);1-6,9,17H,7-8,10-12H2;1-3,13,17,21H,4-12H2;1,4-5,13,17H,2-3,6-12H2;1H/t22?,23-;;;;;;;;/m0......../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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride?
(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;4-[7-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride has a molecular weight of 3245.05 g/mol, XLogP of 20.48, 37 rotatable bonds, 3 hydrogen bond donors, and 45 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-[(3-methyl-1-benzofuran-2-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[7-[(2-methyl-1,3-dihydroisoindol-5-yl)methoxy]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;3-[7-[(1-methylindazol-3-yl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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-(oxan-3-ylmethoxy)-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(piperidin-4-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;4-[3-oxo-7-(pyridin-2-ylmethoxy)-1H-isoindol-2-yl]cyclohexane-1,3-dione;hydrochloride is sourced from PubChem (CID 158708132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).