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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione

C207H230ClN23O30S2 — CID 157431441

IUPAC1-[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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione
SMILESC=C1CCC[C@H](N2Cc3c(COc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCCNC(=O)CC5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)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=C1C[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.O=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC[C@H](N2Cc3c(OCc4cccc(CN5CCOCC5)c4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C50H54ClN7O5S.C50H57N7O7S.C28H32N2O4.2C27H30N2O5.C25H27N3O4/c1-30-11-9-13-41(42(59)25-30)57-28-39-38(49(57)62)12-10-14-43(39)63-29-35-18-16-34(17-19-35)27-53-44(60)15-7-5-6-8-24-52-45(61)26-40-48-56-55-33(4)58(48)50-46(31(2)32(3)64-50)47(54-40)36-20-22-37(51)23-21-36;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;1-20-4-2-7-26(27(31)16-20)30-18-25-22(5-3-6-24(25)28(30)32)19-34-23-10-8-21(9-11-23)17-29-12-14-33-15-13-29;30-21-6-2-8-24(25(31)15-21)29-17-23-22(27(29)32)7-3-9-26(23)34-18-20-5-1-4-19(14-20)16-28-10-12-33-13-11-28;30-21-3-1-5-24(25(31)15-21)29-17-23-22(27(29)32)4-2-6-26(23)34-18-20-9-7-19(8-10-20)16-28-11-13-33-14-12-28;1-17-13-22(24(29)26-17)28-15-21-20(25(28)30)3-2-4-23(21)32-16-19-7-5-18(6-8-19)14-27-9-11-31-12-10-27/h10,12,14,16-23,40-41H,1,5-9,11,13,15,24-29H2,2-4H3,(H,52,61)(H,53,60);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);3,5-6,8-11,26H,1-2,4,7,12-19H2;1,3-5,7,9,14,24H,2,6,8,10-13,15-18H2;2,4,6-10,24H,1,3,5,11-18H2;2-8,22H,1,9-16H2,(H,26,29)/t40?,41-;43-;26-;2*24-;22-/m000000/s1
InChIKeyBQOVIJJDFNQYCH-UPSZLCQYSA-N
MW3619.83 g/mol
LogP30.09
Rot. Bonds57

About 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione (PubChem CID 157431441) has the molecular formula C207H230ClN23O30S2 and a molecular weight of 3619.83 g/mol. Its IUPAC name is 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione.

Molecular Properties

Compound Name1-[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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione
PubChem CID157431441
Molecular FormulaC207H230ClN23O30S2
Molecular Weight3619.83 g/mol
Exact Mass3616.63
IUPAC Name1-[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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione
SMILESC=C1CCC[C@H](N2Cc3c(COc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCCNC(=O)CC5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)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=C1C[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.O=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC[C@H](N2Cc3c(OCc4cccc(CN5CCOCC5)c4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C50H54ClN7O5S.C50H57N7O7S.C28H32N2O4.2C27H30N2O5.C25H27N3O4/c1-30-11-9-13-41(42(59)25-30)57-28-39-38(49(57)62)12-10-14-43(39)63-29-35-18-16-34(17-19-35)27-53-44(60)15-7-5-6-8-24-52-45(61)26-40-48-56-55-33(4)58(48)50-46(31(2)32(3)64-50)47(54-40)36-20-22-37(51)23-21-36;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;1-20-4-2-7-26(27(31)16-20)30-18-25-22(5-3-6-24(25)28(30)32)19-34-23-10-8-21(9-11-23)17-29-12-14-33-15-13-29;30-21-6-2-8-24(25(31)15-21)29-17-23-22(27(29)32)7-3-9-26(23)34-18-20-5-1-4-19(14-20)16-28-10-12-33-13-11-28;30-21-3-1-5-24(25(31)15-21)29-17-23-22(27(29)32)4-2-6-26(23)34-18-20-9-7-19(8-10-20)16-28-11-13-33-14-12-28;1-17-13-22(24(29)26-17)28-15-21-20(25(28)30)3-2-4-23(21)32-16-19-7-5-18(6-8-19)14-27-9-11-31-12-10-27/h10,12,14,16-23,40-41H,1,5-9,11,13,15,24-29H2,2-4H3,(H,52,61)(H,53,60);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);3,5-6,8-11,26H,1-2,4,7,12-19H2;1,3-5,7,9,14,24H,2,6,8,10-13,15-18H2;2,4,6-10,24H,1,3,5,11-18H2;2-8,22H,1,9-16H2,(H,26,29)/t40?,41-;43-;26-;2*24-;22-/m000000/s1
InChIKeyBQOVIJJDFNQYCH-UPSZLCQYSA-N
XLogP30.09
TPSA611.32 Ų
H-Bond Donors7
H-Bond Acceptors42
Rotatable Bonds57
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003619.83
LogP ≤ 530.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1042

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 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione with MolForge

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Related Compounds

1-[(9S)-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]-8-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]octane-2,7-dione;N-[2-[2-[5-[(9S)-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]-4-oxopentoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide;3-[5-[5-[(9S)-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]-4-oxopentoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
CID 157223685
CID 157488276
CID 157488276
CID 157488281
CID 157488281
CID 157568522
CID 157568522
CID 157724543
CID 157724543
CID 157972906
CID 157972906
CID 158019401
CID 158019401
CID 158444538
CID 158444538
3-[5-[2-[2-[2-[2-[2-[2-[5-[(9S)-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]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one;N-[2-[2-[2-[2-[5-[(9S)-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]-4-oxopentoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(2,4-dimethylfuran-3-yl)-8-methoxy-2-oxo-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-3-yl]acetamide;3-[5-[2-[2-[5-[(9S)-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]-4-oxopentoxy]ethoxy]ethoxy]-2-oxopentyl]-7-(2,4-dimethylfuran-3-yl)-8-methoxy-1-[(1R)-1-pyridin-2-ylethyl]imidazo[4,5-c]quinolin-2-one
CID 158630335
(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
CID 158911085
CID 158911085
5-(aminomethyl)-2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;N-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-[2-[(1S)-4-methylidene-2-oxocyclohexyl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-1-oxo-3H-isoindol-5-yl]propanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[6-fluoro-2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;6-[4-[[4-[3-(2,2-dimethylpropylsulfonyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]-N-[[4-[[2-[(1S)-4-methylidene-2-oxocyclohexyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]hexanamide;methane;(4S)-4-[3-oxo-7-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-1H-isoindol-2-yl]cycloheptane-1,3-dione
CID 158970210

Frequently Asked Questions

What is the IUPAC name of 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione?
The IUPAC name of 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione (CID 157431441) is 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione.
What is the SMILES notation for 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione?
The canonical SMILES for 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione is C=C1CCC[C@H](N2Cc3c(COc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.C=C1CCC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCCNC(=O)CC5N=C(c6ccc(Cl)cc6)c6c(sc(C)c6C)-n6c(C)nnc65)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=C1C[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1.O=C1CCC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)C1.O=C1CCC[C@H](N2Cc3c(OCc4cccc(CN5CCOCC5)c4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione?
The InChIKey is BQOVIJJDFNQYCH-UPSZLCQYSA-N. The full InChI is InChI=1S/C50H54ClN7O5S.C50H57N7O7S.C28H32N2O4.2C27H30N2O5.C25H27N3O4/c1-30-11-9-13-41(42(59)25-30)57-28-39-38(49(57)62)12-10-14-43(39)63-29-35-18-16-34(17-19-35)27-53-44(60)15-7-5-6-8-24-52-45(61)26-40-48-56-55-33(4)58(48)50-46(31(2)32(3)64-50)47(54-40)36-20-22-37(51)23-21-36;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;1-20-4-2-7-26(27(31)16-20)30-18-25-22(5-3-6-24(25)28(30)32)19-34-23-10-8-21(9-11-23)17-29-12-14-33-15-13-29;30-21-6-2-8-24(25(31)15-21)29-17-23-22(27(29)32)7-3-9-26(23)34-18-20-5-1-4-19(14-20)16-28-10-12-33-13-11-28;30-21-3-1-5-24(25(31)15-21)29-17-23-22(27(29)32)4-2-6-26(23)34-18-20-9-7-19(8-10-20)16-28-11-13-33-14-12-28;1-17-13-22(24(29)26-17)28-15-21-20(25(28)30)3-2-4-23(21)32-16-19-7-5-18(6-8-19)14-27-9-11-31-12-10-27/h10,12,14,16-23,40-41H,1,5-9,11,13,15,24-29H2,2-4H3,(H,52,61)(H,53,60);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);3,5-6,8-11,26H,1-2,4,7,12-19H2;1,3-5,7,9,14,24H,2,6,8,10-13,15-18H2;2,4,6-10,24H,1,3,5,11-18H2;2-8,22H,1,9-16H2,(H,26,29)/t40?,41-;43-;26-;2*24-;22-/m000000/s1.
What are the key properties of 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]urea;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione has a molecular weight of 3619.83 g/mol, XLogP of 30.09, 57 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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;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)-4-methylidene-2-oxocycloheptyl]-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]heptanamide;2-[(1S)-4-methylidene-2-oxocycloheptyl]-4-[[4-(morpholin-4-ylmethyl)phenoxy]methyl]-3H-isoindol-1-one;2-[(3S)-5-methylidene-2-oxopyrrolidin-3-yl]-4-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3H-isoindol-1-one;(4S)-4-[7-[[3-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione;(4S)-4-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]cycloheptane-1,3-dione is sourced from PubChem (CID 157431441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).