(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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

C179H183N19O34S2 — CID 160578918

IUPAC(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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
SMILESO=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(CN5CCSCC5)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(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H28N2O6.C27H28N2O6.C27H30N2O5.C26H28N2O4S.2C24H22N4O4.C23H25N3O5S/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;29-20-8-9-23(24(30)14-20)28-16-22-21(26(28)31)2-1-3-25(22)32-17-19-6-4-18(5-7-19)15-27-10-12-33-13-11-27;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;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/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;1-7,23H,8-17H2;2*1-7,10-11,21H,8-9,12-15H2;1-3,14,19H,4-13H2/t;22?,23-;;;;;/m.0...../s1
InChIKeyRBNANFVAQVPBNJ-PSDJDMJDSA-N
MW3208.67 g/mol
LogP20.35
Rot. Bonds43

About (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 160578918) has the molecular formula C179H183N19O34S2 and a molecular weight of 3208.67 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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 CID160578918
Molecular FormulaC179H183N19O34S2
Molecular Weight3208.67 g/mol
Exact Mass3206.26
IUPAC Name(2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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
SMILESO=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(CN5CCSCC5)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(OCc4nc(CN5CCOCC5)cs4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C28H28N2O6.C27H28N2O6.C27H30N2O5.C26H28N2O4S.2C24H22N4O4.C23H25N3O5S/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;29-20-8-9-23(24(30)14-20)28-16-22-21(26(28)31)2-1-3-25(22)32-17-19-6-4-18(5-7-19)15-27-10-12-33-13-11-27;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;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/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;1-7,23H,8-17H2;2*1-7,10-11,21H,8-9,12-15H2;1-3,14,19H,4-13H2/t;22?,23-;;;;;/m.0...../s1
InChIKeyRBNANFVAQVPBNJ-PSDJDMJDSA-N
XLogP20.35
TPSA614.40 Ų
H-Bond Donors1
H-Bond Acceptors47
Rotatable Bonds43
Heavy Atoms234
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003208.67
LogP ≤ 520.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1047

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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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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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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 160578918) is (2S)-1-[[4-[[2-(2,4-dioxocyclohexyl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]pyrrolidine-2-carboxylic acid;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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 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(CN5CCSCC5)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(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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 RBNANFVAQVPBNJ-PSDJDMJDSA-N. The full InChI is InChI=1S/C28H28N2O6.C27H28N2O6.C27H30N2O5.C26H28N2O4S.2C24H22N4O4.C23H25N3O5S/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;29-20-8-9-23(24(30)14-20)28-16-22-21(26(28)31)2-1-3-25(22)32-17-19-6-4-18(5-7-19)15-27-10-12-33-13-11-27;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;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/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;1-7,23H,8-17H2;2*1-7,10-11,21H,8-9,12-15H2;1-3,14,19H,4-13H2/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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 3208.67 g/mol, XLogP of 20.35, 43 rotatable bonds, 1 hydrogen bond donors, and 47 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-[[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-[[4-(thiomorpholin-4-ylmethyl)phenyl]methoxy]-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 160578918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).