(4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one

C207H236FN25O30S3 — CID 158833225

IUPAC(4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one
SMILESC=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)NCCCOc5ccc(Cc6ncc(C)c(Nc7cccc(S(=O)(=O)NC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3cc(CCc4ccc(CN5CCOCC5)cc4)ccc3C2=O)C(=O)C1.Cc1cnc(Cc2ccc(OCCCNC(=O)NCc3ccc(COc4cc(F)cc5c4CN([C@H]4CCC(=O)CC4=O)C5=O)cc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.NCc1ccc2c(c1OCc1ccc(CN3CCOCC3)cc1)CN([C@H]1CCCC(=O)CC1=O)C2=O
InChIInChI=1S/C52H60N6O7S.C50H57N7O7S.C48H52FN7O8S.C29H34N2O3.C28H33N3O5/c1-35-12-9-16-45(46(59)28-35)58-32-44-43(50(58)61)15-11-17-47(44)65-33-38-21-19-37(20-22-38)31-53-48(60)18-7-6-8-27-64-41-25-23-39(24-26-41)56-51-54-30-36(2)49(57-51)55-40-13-10-14-42(29-40)66(62,63)34-52(3,4)5;1-33-10-6-14-43(44(58)26-33)57-31-42-41(48(57)59)13-8-15-45(42)64-32-37-18-16-36(17-19-37)30-53-49(60)51-24-9-25-63-39-22-20-35(21-23-39)27-46-52-29-34(2)47(55-46)54-38-11-7-12-40(28-38)65(61,62)56-50(3,4)5;1-30-26-51-44(54-45(30)53-35-7-5-8-38(24-35)65(61,62)55-48(2,3)4)21-31-13-16-37(17-14-31)63-20-6-19-50-47(60)52-27-32-9-11-33(12-10-32)29-64-43-23-34(49)22-39-40(43)28-56(46(39)59)41-18-15-36(57)25-42(41)58;1-21-3-2-4-27(28(32)17-21)31-20-25-18-23(11-12-26(25)29(31)33)8-5-22-6-9-24(10-7-22)19-30-13-15-34-16-14-30;29-15-21-8-9-23-24(17-31(28(23)34)25-3-1-2-22(32)14-26(25)33)27(21)36-18-20-6-4-19(5-7-20)16-30-10-12-35-13-11-30/h10-11,13-15,17,19-26,29-30,45H,1,6-9,12,16,18,27-28,31-34H2,2-5H3,(H,53,60)(H2,54,55,56,57);7-8,11-13,15-23,28-29,43,56H,1,6,9-10,14,24-27,30-32H2,2-5H3,(H2,51,53,60)(H,52,54,55);5,7-14,16-17,22-24,26,41,55H,6,15,18-21,25,27-29H2,1-4H3,(H2,50,52,60)(H,51,53,54);6-7,9-12,18,27H,1-5,8,13-17,19-20H2;4-9,25H,1-3,10-18,29H2/t45-;43-;41-;27-;25-/m00000/s1
InChIKeyIXHQRPUQVYFBKC-WGZPQJLZSA-N
MW3669.51 g/mol
LogP31.77
Rot. Bonds66

About (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one

(4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one (PubChem CID 158833225) has the molecular formula C207H236FN25O30S3 and a molecular weight of 3669.51 g/mol. Its IUPAC name is (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name(4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one
PubChem CID158833225
Molecular FormulaC207H236FN25O30S3
Molecular Weight3669.51 g/mol
Exact Mass3666.69
IUPAC Name(4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one
SMILESC=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)NCCCOc5ccc(Cc6ncc(C)c(Nc7cccc(S(=O)(=O)NC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3cc(CCc4ccc(CN5CCOCC5)cc4)ccc3C2=O)C(=O)C1.Cc1cnc(Cc2ccc(OCCCNC(=O)NCc3ccc(COc4cc(F)cc5c4CN([C@H]4CCC(=O)CC4=O)C5=O)cc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.NCc1ccc2c(c1OCc1ccc(CN3CCOCC3)cc1)CN([C@H]1CCCC(=O)CC1=O)C2=O
InChIInChI=1S/C52H60N6O7S.C50H57N7O7S.C48H52FN7O8S.C29H34N2O3.C28H33N3O5/c1-35-12-9-16-45(46(59)28-35)58-32-44-43(50(58)61)15-11-17-47(44)65-33-38-21-19-37(20-22-38)31-53-48(60)18-7-6-8-27-64-41-25-23-39(24-26-41)56-51-54-30-36(2)49(57-51)55-40-13-10-14-42(29-40)66(62,63)34-52(3,4)5;1-33-10-6-14-43(44(58)26-33)57-31-42-41(48(57)59)13-8-15-45(42)64-32-37-18-16-36(17-19-37)30-53-49(60)51-24-9-25-63-39-22-20-35(21-23-39)27-46-52-29-34(2)47(55-46)54-38-11-7-12-40(28-38)65(61,62)56-50(3,4)5;1-30-26-51-44(54-45(30)53-35-7-5-8-38(24-35)65(61,62)55-48(2,3)4)21-31-13-16-37(17-14-31)63-20-6-19-50-47(60)52-27-32-9-11-33(12-10-32)29-64-43-23-34(49)22-39-40(43)28-56(46(39)59)41-18-15-36(57)25-42(41)58;1-21-3-2-4-27(28(32)17-21)31-20-25-18-23(11-12-26(25)29(31)33)8-5-22-6-9-24(10-7-22)19-30-13-15-34-16-14-30;29-15-21-8-9-23-24(17-31(28(23)34)25-3-1-2-22(32)14-26(25)33)27(21)36-18-20-6-4-19(5-7-20)16-30-10-12-35-13-11-30/h10-11,13-15,17,19-26,29-30,45H,1,6-9,12,16,18,27-28,31-34H2,2-5H3,(H,53,60)(H2,54,55,56,57);7-8,11-13,15-23,28-29,43,56H,1,6,9-10,14,24-27,30-32H2,2-5H3,(H2,51,53,60)(H,52,54,55);5,7-14,16-17,22-24,26,41,55H,6,15,18-21,25,27-29H2,1-4H3,(H2,50,52,60)(H,51,53,54);6-7,9-12,18,27H,1-5,8,13-17,19-20H2;4-9,25H,1-3,10-18,29H2/t45-;43-;41-;27-;25-/m00000/s1
InChIKeyIXHQRPUQVYFBKC-WGZPQJLZSA-N
XLogP31.77
TPSA699.91 Ų
H-Bond Donors12
H-Bond Acceptors43
Rotatable Bonds66
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003669.51
LogP ≤ 531.77
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one 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 (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one?
The IUPAC name of (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one (CID 158833225) is (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one is C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)NCCCOc5ccc(Cc6ncc(C)c(Nc7cccc(S(=O)(=O)NC(C)(C)C)c7)n6)cc5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3cc(CCc4ccc(CN5CCOCC5)cc4)ccc3C2=O)C(=O)C1.Cc1cnc(Cc2ccc(OCCCNC(=O)NCc3ccc(COc4cc(F)cc5c4CN([C@H]4CCC(=O)CC4=O)C5=O)cc3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.NCc1ccc2c(c1OCc1ccc(CN3CCOCC3)cc1)CN([C@H]1CCCC(=O)CC1=O)C2=O.
What is the InChIKey of (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one?
The InChIKey is IXHQRPUQVYFBKC-WGZPQJLZSA-N. The full InChI is InChI=1S/C52H60N6O7S.C50H57N7O7S.C48H52FN7O8S.C29H34N2O3.C28H33N3O5/c1-35-12-9-16-45(46(59)28-35)58-32-44-43(50(58)61)15-11-17-47(44)65-33-38-21-19-37(20-22-38)31-53-48(60)18-7-6-8-27-64-41-25-23-39(24-26-41)56-51-54-30-36(2)49(57-51)55-40-13-10-14-42(29-40)66(62,63)34-52(3,4)5;1-33-10-6-14-43(44(58)26-33)57-31-42-41(48(57)59)13-8-15-45(42)64-32-37-18-16-36(17-19-37)30-53-49(60)51-24-9-25-63-39-22-20-35(21-23-39)27-46-52-29-34(2)47(55-46)54-38-11-7-12-40(28-38)65(61,62)56-50(3,4)5;1-30-26-51-44(54-45(30)53-35-7-5-8-38(24-35)65(61,62)55-48(2,3)4)21-31-13-16-37(17-14-31)63-20-6-19-50-47(60)52-27-32-9-11-33(12-10-32)29-64-43-23-34(49)22-39-40(43)28-56(46(39)59)41-18-15-36(57)25-42(41)58;1-21-3-2-4-27(28(32)17-21)31-20-25-18-23(11-12-26(25)29(31)33)8-5-22-6-9-24(10-7-22)19-30-13-15-34-16-14-30;29-15-21-8-9-23-24(17-31(28(23)34)25-3-1-2-22(32)14-26(25)33)27(21)36-18-20-6-4-19(5-7-20)16-30-10-12-35-13-11-30/h10-11,13-15,17,19-26,29-30,45H,1,6-9,12,16,18,27-28,31-34H2,2-5H3,(H,53,60)(H2,54,55,56,57);7-8,11-13,15-23,28-29,43,56H,1,6,9-10,14,24-27,30-32H2,2-5H3,(H2,51,53,60)(H,52,54,55);5,7-14,16-17,22-24,26,41,55H,6,15,18-21,25,27-29H2,1-4H3,(H2,50,52,60)(H,51,53,54);6-7,9-12,18,27H,1-5,8,13-17,19-20H2;4-9,25H,1-3,10-18,29H2/t45-;43-;41-;27-;25-/m00000/s1.
What are the key properties of (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one?
(4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one has a molecular weight of 3669.51 g/mol, XLogP of 31.77, 66 rotatable bonds, 12 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-(aminomethyl)-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-2,4-dioxocyclohexyl]-6-fluoro-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]methyl]phenoxy]propyl]-3-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-5-[2-[4-(morpholin-4-ylmethyl)phenyl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 158833225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).