2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C191H204F5N15O23 — CID 158894736

IUPAC2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4C[C@H](C)N(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)C[C@H]4C)ccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCC5(CC4)CN(CCCOc4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)CCO5)cc3C2=O)C(=O)C1
InChIInChI=1S/C49H51F3N4O6.C48H51FN4O6.C47H53FN4O4.C47H49N3O7/c1-30-2-21-44(46(58)53-30)56-47(59)42-19-10-35(29-43(42)48(56)60)55-24-22-54(23-25-55)26-27-61-37-14-16-39(17-15-37)62-38-12-5-32(6-13-38)45-40(18-7-33-28-36(57)11-20-41(33)45)31-3-8-34(9-4-31)49(50,51)52;1-30-2-21-44(46(55)50-30)53-47(56)42-19-10-35(29-43(42)48(53)57)52-24-22-51(23-25-52)26-27-58-37-14-16-39(17-15-37)59-38-12-5-32(6-13-38)45-40(31-3-8-34(49)9-4-31)18-7-33-28-36(54)11-20-41(33)45;1-30-7-22-44(46(54)49-30)52-29-36-25-38(15-20-43(36)47(52)55)51-28-31(2)50(27-32(51)3)23-5-4-6-24-56-40-17-10-34(11-18-40)45-41(33-8-13-37(48)14-9-33)19-12-35-26-39(53)16-21-42(35)45;51-35-11-17-39-33(27-35)9-15-38(31-5-2-1-3-6-31)44(39)32-7-13-37(14-8-32)56-25-4-21-48-24-26-57-47(30-48)19-22-49(23-20-47)34-10-16-40-41(28-34)46(55)50(45(40)54)42-18-12-36(52)29-43(42)53/h3-6,8-13,19-20,28-29,37,39-40,44-45,57H,1-2,7,14-18,21-27H2,(H,53,58);3-6,8-13,19-20,28-29,37,39-40,44-45,54H,1-2,7,14-18,21-27H2,(H,50,55);8-11,13-18,20-21,25-26,31-32,41,44-45,53H,1,4-7,12,19,22-24,27-29H2,2-3H3,(H,49,54);1-3,5-8,10-11,13-14,16-17,27-28,38,42,44,51H,4,9,12,15,18-26,29-30H2/t2*37?,39?,40-,44?,45+;31-,32+,41+,44?,45-;38-,42?,44+/m1101/s1
InChIKeyJERQIZBODHORSV-VSHBEJDLSA-N
MW3172.80 g/mol
LogP30.47
Rot. Bonds40

About 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 158894736) has the molecular formula C191H204F5N15O23 and a molecular weight of 3172.80 g/mol. Its IUPAC name is 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID158894736
Molecular FormulaC191H204F5N15O23
Molecular Weight3172.80 g/mol
Exact Mass3170.52
IUPAC Name2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4C[C@H](C)N(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)C[C@H]4C)ccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCC5(CC4)CN(CCCOc4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)CCO5)cc3C2=O)C(=O)C1
InChIInChI=1S/C49H51F3N4O6.C48H51FN4O6.C47H53FN4O4.C47H49N3O7/c1-30-2-21-44(46(58)53-30)56-47(59)42-19-10-35(29-43(42)48(56)60)55-24-22-54(23-25-55)26-27-61-37-14-16-39(17-15-37)62-38-12-5-32(6-13-38)45-40(18-7-33-28-36(57)11-20-41(33)45)31-3-8-34(9-4-31)49(50,51)52;1-30-2-21-44(46(55)50-30)53-47(56)42-19-10-35(29-43(42)48(53)57)52-24-22-51(23-25-52)26-27-58-37-14-16-39(17-15-37)59-38-12-5-32(6-13-38)45-40(31-3-8-34(49)9-4-31)18-7-33-28-36(54)11-20-41(33)45;1-30-7-22-44(46(54)49-30)52-29-36-25-38(15-20-43(36)47(52)55)51-28-31(2)50(27-32(51)3)23-5-4-6-24-56-40-17-10-34(11-18-40)45-41(33-8-13-37(48)14-9-33)19-12-35-26-39(53)16-21-42(35)45;51-35-11-17-39-33(27-35)9-15-38(31-5-2-1-3-6-31)44(39)32-7-13-37(14-8-32)56-25-4-21-48-24-26-57-47(30-48)19-22-49(23-20-47)34-10-16-40-41(28-34)46(55)50(45(40)54)42-18-12-36(52)29-43(42)53/h3-6,8-13,19-20,28-29,37,39-40,44-45,57H,1-2,7,14-18,21-27H2,(H,53,58);3-6,8-13,19-20,28-29,37,39-40,44-45,54H,1-2,7,14-18,21-27H2,(H,50,55);8-11,13-18,20-21,25-26,31-32,41,44-45,53H,1,4-7,12,19,22-24,27-29H2,2-3H3,(H,49,54);1-3,5-8,10-11,13-14,16-17,27-28,38,42,44,51H,4,9,12,15,18-26,29-30H2/t2*37?,39?,40-,44?,45+;31-,32+,41+,44?,45-;38-,42?,44+/m1101/s1
InChIKeyJERQIZBODHORSV-VSHBEJDLSA-N
XLogP30.47
TPSA425.34 Ų
H-Bond Donors7
H-Bond Acceptors31
Rotatable Bonds40
Heavy Atoms234
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003172.80
LogP ≤ 530.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 158894736) is 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4C[C@H](C)N(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)C[C@H]4C)ccc3C2=O)C(=O)N1.O=C1CCC(N2C(=O)c3ccc(N4CCC5(CC4)CN(CCCOc4ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc4)CCO5)cc3C2=O)C(=O)C1.
What is the InChIKey of 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JERQIZBODHORSV-VSHBEJDLSA-N. The full InChI is InChI=1S/C49H51F3N4O6.C48H51FN4O6.C47H53FN4O4.C47H49N3O7/c1-30-2-21-44(46(58)53-30)56-47(59)42-19-10-35(29-43(42)48(56)60)55-24-22-54(23-25-55)26-27-61-37-14-16-39(17-15-37)62-38-12-5-32(6-13-38)45-40(18-7-33-28-36(57)11-20-41(33)45)31-3-8-34(9-4-31)49(50,51)52;1-30-2-21-44(46(55)50-30)53-47(56)42-19-10-35(29-43(42)48(53)57)52-24-22-51(23-25-52)26-27-58-37-14-16-39(17-15-37)59-38-12-5-32(6-13-38)45-40(31-3-8-34(49)9-4-31)18-7-33-28-36(54)11-20-41(33)45;1-30-7-22-44(46(54)49-30)52-29-36-25-38(15-20-43(36)47(52)55)51-28-31(2)50(27-32(51)3)23-5-4-6-24-56-40-17-10-34(11-18-40)45-41(33-8-13-37(48)14-9-33)19-12-35-26-39(53)16-21-42(35)45;51-35-11-17-39-33(27-35)9-15-38(31-5-2-1-3-6-31)44(39)32-7-13-37(14-8-32)56-25-4-21-48-24-26-57-47(30-48)19-22-49(23-20-47)34-10-16-40-41(28-34)46(55)50(45(40)54)42-18-12-36(52)29-43(42)53/h3-6,8-13,19-20,28-29,37,39-40,44-45,57H,1-2,7,14-18,21-27H2,(H,53,58);3-6,8-13,19-20,28-29,37,39-40,44-45,54H,1-2,7,14-18,21-27H2,(H,50,55);8-11,13-18,20-21,25-26,31-32,41,44-45,53H,1,4-7,12,19,22-24,27-29H2,2-3H3,(H,49,54);1-3,5-8,10-11,13-14,16-17,27-28,38,42,44,51H,4,9,12,15,18-26,29-30H2/t2*37?,39?,40-,44?,45+;31-,32+,41+,44?,45-;38-,42?,44+/m1101/s1.
What are the key properties of 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 3172.80 g/mol, XLogP of 30.47, 40 rotatable bonds, 7 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxocyclohexyl)-5-[4-[3-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]propyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(2R,5S)-4-[5-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]-2,5-dimethylpiperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]cyclohexyl]oxyethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 158894736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).