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

C215H252FN25O30S3 — CID 158970210

IUPAC5-(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
SMILESC.C=C1CCC[C@H](N2Cc3c(ccc(CN)c3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)C1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cc(F)cc3C2=O)C(=O)C1.C=C1CC[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=C1CC[C@H](N2Cc3c(ccc(CCC(=O)NCCCOc4ccc(Nc5ncc(C)c(Nc6cccc(S(=O)(=O)NC(C)(C)C)c6)n5)cc4)c3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)C1.O=C1CCC[C@H](N2Cc3c(OCCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C54H64N8O8S.C51H57FN6O7S.C51H58N6O7S.C29H35N3O4.C29H34N2O4.CH4/c1-36-10-22-47(48(63)30-36)62-34-46-45(52(62)65)21-15-40(50(46)70-35-39-13-11-38(12-14-39)33-61-25-28-68-29-26-61)16-23-49(64)55-24-7-27-69-43-19-17-41(18-20-43)58-53-56-32-37(2)51(59-53)57-42-8-6-9-44(31-42)71(66,67)60-54(3,4)5;1-33-13-22-44(45(59)24-33)58-30-43-42(49(58)61)25-37(52)26-46(43)65-31-36-16-14-35(15-17-36)29-53-47(60)12-7-6-8-23-64-40-20-18-38(19-21-40)56-50-54-28-34(2)48(57-50)55-39-10-9-11-41(27-39)66(62,63)32-51(3,4)5;1-34-16-25-44(45(58)27-34)57-31-43-42(49(57)60)13-10-14-46(43)64-32-37-19-17-36(18-20-37)30-52-47(59)15-7-6-8-26-63-40-23-21-38(22-24-40)55-50-53-29-35(2)48(56-50)54-39-11-9-12-41(28-39)65(61,62)33-51(3,4)5;1-20-3-2-4-26(27(33)15-20)32-18-25-24(29(32)34)10-9-23(16-30)28(25)36-19-22-7-5-21(6-8-22)17-31-11-13-35-14-12-31;32-23-6-4-8-26(27(33)18-23)31-20-25-24(29(31)34)7-5-9-28(25)35-17-14-21-10-12-22(13-11-21)19-30-15-2-1-3-16-30;/h6,8-9,11-15,17-21,31-32,47,60H,1,7,10,16,22-30,33-35H2,2-5H3,(H,55,64)(H2,56,57,58,59);9-11,14-21,25-28,44H,1,6-8,12-13,22-24,29-32H2,2-5H3,(H,53,60)(H2,54,55,56,57);9-14,17-24,28-29,44H,1,6-8,15-16,25-27,30-33H2,2-5H3,(H,52,59)(H2,53,54,55,56);5-10,26H,1-4,11-19,30H2;5,7,9-13,26H,1-4,6,8,14-20H2;1H4/t47-;2*44-;2*26-;/m00000./s1
InChIKeyJNSGZTFQZSFTSH-KEHSPUACSA-N
MW3781.72 g/mol
LogP35.72
Rot. Bonds72

About 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

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 (PubChem CID 158970210) has the molecular formula C215H252FN25O30S3 and a molecular weight of 3781.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID158970210
Molecular FormulaC215H252FN25O30S3
Molecular Weight3781.72 g/mol
Exact Mass3778.81
IUPAC Name5-(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
SMILESC.C=C1CCC[C@H](N2Cc3c(ccc(CN)c3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)C1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cc(F)cc3C2=O)C(=O)C1.C=C1CC[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=C1CC[C@H](N2Cc3c(ccc(CCC(=O)NCCCOc4ccc(Nc5ncc(C)c(Nc6cccc(S(=O)(=O)NC(C)(C)C)c6)n5)cc4)c3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)C1.O=C1CCC[C@H](N2Cc3c(OCCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1
InChIInChI=1S/C54H64N8O8S.C51H57FN6O7S.C51H58N6O7S.C29H35N3O4.C29H34N2O4.CH4/c1-36-10-22-47(48(63)30-36)62-34-46-45(52(62)65)21-15-40(50(46)70-35-39-13-11-38(12-14-39)33-61-25-28-68-29-26-61)16-23-49(64)55-24-7-27-69-43-19-17-41(18-20-43)58-53-56-32-37(2)51(59-53)57-42-8-6-9-44(31-42)71(66,67)60-54(3,4)5;1-33-13-22-44(45(59)24-33)58-30-43-42(49(58)61)25-37(52)26-46(43)65-31-36-16-14-35(15-17-36)29-53-47(60)12-7-6-8-23-64-40-20-18-38(19-21-40)56-50-54-28-34(2)48(57-50)55-39-10-9-11-41(27-39)66(62,63)32-51(3,4)5;1-34-16-25-44(45(58)27-34)57-31-43-42(49(57)60)13-10-14-46(43)64-32-37-19-17-36(18-20-37)30-52-47(59)15-7-6-8-26-63-40-23-21-38(22-24-40)55-50-53-29-35(2)48(56-50)54-39-11-9-12-41(28-39)65(61,62)33-51(3,4)5;1-20-3-2-4-26(27(33)15-20)32-18-25-24(29(32)34)10-9-23(16-30)28(25)36-19-22-7-5-21(6-8-22)17-31-11-13-35-14-12-31;32-23-6-4-8-26(27(33)18-23)31-20-25-24(29(31)34)7-5-9-28(25)35-17-14-21-10-12-22(13-11-21)19-30-15-2-1-3-16-30;/h6,8-9,11-15,17-21,31-32,47,60H,1,7,10,16,22-30,33-35H2,2-5H3,(H,55,64)(H2,56,57,58,59);9-11,14-21,25-28,44H,1,6-8,12-13,22-24,29-32H2,2-5H3,(H,53,60)(H2,54,55,56,57);9-14,17-24,28-29,44H,1,6-8,15-16,25-27,30-33H2,2-5H3,(H,52,59)(H2,53,54,55,56);5-10,26H,1-4,11-19,30H2;5,7,9-13,26H,1-4,6,8,14-20H2;1H4/t47-;2*44-;2*26-;/m00000./s1
InChIKeyJNSGZTFQZSFTSH-KEHSPUACSA-N
XLogP35.72
TPSA683.28 Ų
H-Bond Donors11
H-Bond Acceptors46
Rotatable Bonds72
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003781.72
LogP ≤ 535.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1046

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=C1CCC[C@H](N2Cc3c(ccc(CN)c3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)C1.C=C1CC[C@H](N2Cc3c(OCc4ccc(CNC(=O)CCCCCOc5ccc(Nc6ncc(C)c(Nc7cccc(S(=O)(=O)CC(C)(C)C)c7)n6)cc5)cc4)cc(F)cc3C2=O)C(=O)C1.C=C1CC[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=C1CC[C@H](N2Cc3c(ccc(CCC(=O)NCCCOc4ccc(Nc5ncc(C)c(Nc6cccc(S(=O)(=O)NC(C)(C)C)c6)n5)cc4)c3OCc3ccc(CN4CCOCC4)cc3)C2=O)C(=O)C1.O=C1CCC[C@H](N2Cc3c(OCCc4ccc(CN5CCCCC5)cc4)cccc3C2=O)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is JNSGZTFQZSFTSH-KEHSPUACSA-N. The full InChI is InChI=1S/C54H64N8O8S.C51H57FN6O7S.C51H58N6O7S.C29H35N3O4.C29H34N2O4.CH4/c1-36-10-22-47(48(63)30-36)62-34-46-45(52(62)65)21-15-40(50(46)70-35-39-13-11-38(12-14-39)33-61-25-28-68-29-26-61)16-23-49(64)55-24-7-27-69-43-19-17-41(18-20-43)58-53-56-32-37(2)51(59-53)57-42-8-6-9-44(31-42)71(66,67)60-54(3,4)5;1-33-13-22-44(45(59)24-33)58-30-43-42(49(58)61)25-37(52)26-46(43)65-31-36-16-14-35(15-17-36)29-53-47(60)12-7-6-8-23-64-40-20-18-38(19-21-40)56-50-54-28-34(2)48(57-50)55-39-10-9-11-41(27-39)66(62,63)32-51(3,4)5;1-34-16-25-44(45(58)27-34)57-31-43-42(49(57)60)13-10-14-46(43)64-32-37-19-17-36(18-20-37)30-52-47(59)15-7-6-8-26-63-40-23-21-38(22-24-40)55-50-53-29-35(2)48(56-50)54-39-11-9-12-41(28-39)65(61,62)33-51(3,4)5;1-20-3-2-4-26(27(33)15-20)32-18-25-24(29(32)34)10-9-23(16-30)28(25)36-19-22-7-5-21(6-8-22)17-31-11-13-35-14-12-31;32-23-6-4-8-26(27(33)18-23)31-20-25-24(29(31)34)7-5-9-28(25)35-17-14-21-10-12-22(13-11-21)19-30-15-2-1-3-16-30;/h6,8-9,11-15,17-21,31-32,47,60H,1,7,10,16,22-30,33-35H2,2-5H3,(H,55,64)(H2,56,57,58,59);9-11,14-21,25-28,44H,1,6-8,12-13,22-24,29-32H2,2-5H3,(H,53,60)(H2,54,55,56,57);9-14,17-24,28-29,44H,1,6-8,15-16,25-27,30-33H2,2-5H3,(H,52,59)(H2,53,54,55,56);5-10,26H,1-4,11-19,30H2;5,7,9-13,26H,1-4,6,8,14-20H2;1H4/t47-;2*44-;2*26-;/m00000./s1.
What are the key properties of 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?
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 has a molecular weight of 3781.72 g/mol, XLogP of 35.72, 72 rotatable bonds, 11 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158970210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).