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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one

C232H237F6N25O27 — CID 159381885

IUPAC5-[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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(-c4cnc(OCC5CN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)C5)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ncc(N4CCN(CCCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccc(F)cc6)cc5)CC4)nc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C49H53F3N4O5.C48H53FN4O5.C46H42FN5O6.C46H44N6O6.C43H45FN6O5/c1-31-2-21-45(47(58)53-31)56-30-35-28-37(10-19-44(35)48(56)59)55-24-22-54(23-25-55)26-27-60-39-14-16-41(17-15-39)61-40-12-5-33(6-13-40)46-42(18-7-34-29-38(57)11-20-43(34)46)32-3-8-36(9-4-32)49(50,51)52;1-31-2-21-45(47(55)50-31)53-30-35-28-37(10-19-44(35)48(53)56)52-24-22-51(23-25-52)26-27-57-39-14-16-41(17-15-39)58-40-12-5-33(6-13-40)46-42(32-3-8-36(49)9-4-32)18-7-34-29-38(54)11-20-43(34)46;1-27-2-17-41(44(54)50-27)52-45(55)38-15-8-32(21-39(38)46(52)56)40-22-49-42(23-48-40)58-26-28-24-51(25-28)18-19-57-35-12-5-30(6-13-35)43-36(29-3-9-33(47)10-4-29)14-7-31-20-34(53)11-16-37(31)43;1-29-7-18-41(43(54)49-29)52-44(55)39-17-14-35(26-40(39)45(52)56)58-36-27-47-46(48-28-36)51-21-19-50(20-22-51)23-24-57-34-12-8-31(9-13-34)42-37(30-5-3-2-4-6-30)15-10-32-25-33(53)11-16-38(32)42;1-27-5-18-36(41(52)46-27)50-42(53)39-40(43(50)54)47-37(26-45-39)49-22-20-48(21-23-49)19-3-2-4-24-55-33-14-8-29(9-15-33)38-34(28-6-11-31(44)12-7-28)16-10-30-25-32(51)13-17-35(30)38/h3-6,8-13,19-20,28-29,39,41-42,45-46,57H,1-2,7,14-18,21-27,30H2,(H,53,58);3-6,8-13,19-20,28-29,39,41-42,45-46,54H,1-2,7,14-18,21-27,30H2,(H,50,55);3-6,8-13,15-16,20-23,28,36,41,43,53H,1-2,7,14,17-19,24-26H2,(H,50,54);2-6,8-9,11-14,16-17,25-28,37,41-42,53H,1,7,10,15,18-24H2,(H,49,54);6-9,11-15,17,25-26,34,36,38,51H,1-5,10,16,18-24H2,(H,46,52)/t2*39?,41?,42-,45?,46+;36-,41?,43+;37-,41?,42+;34-,36?,38+/m11110/s1
InChIKeyLLAAALIYJKPLHI-VWBHWXQQSA-N
MW3921.58 g/mol
LogP35.22
Rot. Bonds52

About 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one

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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one (PubChem CID 159381885) has the molecular formula C232H237F6N25O27 and a molecular weight of 3921.58 g/mol. Its IUPAC name is 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one
PubChem CID159381885
Molecular FormulaC232H237F6N25O27
Molecular Weight3921.58 g/mol
Exact Mass3918.78
IUPAC Name5-[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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(-c4cnc(OCC5CN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)C5)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ncc(N4CCN(CCCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccc(F)cc6)cc5)CC4)nc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C49H53F3N4O5.C48H53FN4O5.C46H42FN5O6.C46H44N6O6.C43H45FN6O5/c1-31-2-21-45(47(58)53-31)56-30-35-28-37(10-19-44(35)48(56)59)55-24-22-54(23-25-55)26-27-60-39-14-16-41(17-15-39)61-40-12-5-33(6-13-40)46-42(18-7-34-29-38(57)11-20-43(34)46)32-3-8-36(9-4-32)49(50,51)52;1-31-2-21-45(47(55)50-31)53-30-35-28-37(10-19-44(35)48(53)56)52-24-22-51(23-25-52)26-27-57-39-14-16-41(17-15-39)58-40-12-5-33(6-13-40)46-42(32-3-8-36(49)9-4-32)18-7-34-29-38(54)11-20-43(34)46;1-27-2-17-41(44(54)50-27)52-45(55)38-15-8-32(21-39(38)46(52)56)40-22-49-42(23-48-40)58-26-28-24-51(25-28)18-19-57-35-12-5-30(6-13-35)43-36(29-3-9-33(47)10-4-29)14-7-31-20-34(53)11-16-37(31)43;1-29-7-18-41(43(54)49-29)52-44(55)39-17-14-35(26-40(39)45(52)56)58-36-27-47-46(48-28-36)51-21-19-50(20-22-51)23-24-57-34-12-8-31(9-13-34)42-37(30-5-3-2-4-6-30)15-10-32-25-33(53)11-16-38(32)42;1-27-5-18-36(41(52)46-27)50-42(53)39-40(43(50)54)47-37(26-45-39)49-22-20-48(21-23-49)19-3-2-4-24-55-33-14-8-29(9-15-33)38-34(28-6-11-31(44)12-7-28)16-10-30-25-32(51)13-17-35(30)38/h3-6,8-13,19-20,28-29,39,41-42,45-46,57H,1-2,7,14-18,21-27,30H2,(H,53,58);3-6,8-13,19-20,28-29,39,41-42,45-46,54H,1-2,7,14-18,21-27,30H2,(H,50,55);3-6,8-13,15-16,20-23,28,36,41,43,53H,1-2,7,14,17-19,24-26H2,(H,50,54);2-6,8-9,11-14,16-17,25-28,37,41-42,53H,1,7,10,15,18-24H2,(H,49,54);6-9,11-15,17,25-26,34,36,38,51H,1-5,10,16,18-24H2,(H,46,52)/t2*39?,41?,42-,45?,46+;36-,41?,43+;37-,41?,42+;34-,36?,38+/m11110/s1
InChIKeyLLAAALIYJKPLHI-VWBHWXQQSA-N
XLogP35.22
TPSA588.98 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds52
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003921.58
LogP ≤ 535.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Analyze 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one?
The IUPAC name of 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one (CID 159381885) is 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one.
What is the SMILES notation for 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one?
The canonical SMILES for 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3ccc(-c4cnc(OCC5CN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)C5)cn4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(Oc4cnc(N5CCN(CCOc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)nc4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ncc(N4CCN(CCCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccc(F)cc6)cc5)CC4)nc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(C(F)(F)F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCOC5CCC(Oc6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccc(F)cc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one?
The InChIKey is LLAAALIYJKPLHI-VWBHWXQQSA-N. The full InChI is InChI=1S/C49H53F3N4O5.C48H53FN4O5.C46H42FN5O6.C46H44N6O6.C43H45FN6O5/c1-31-2-21-45(47(58)53-31)56-30-35-28-37(10-19-44(35)48(56)59)55-24-22-54(23-25-55)26-27-60-39-14-16-41(17-15-39)61-40-12-5-33(6-13-40)46-42(18-7-34-29-38(57)11-20-43(34)46)32-3-8-36(9-4-32)49(50,51)52;1-31-2-21-45(47(55)50-31)53-30-35-28-37(10-19-44(35)48(53)56)52-24-22-51(23-25-52)26-27-57-39-14-16-41(17-15-39)58-40-12-5-33(6-13-40)46-42(32-3-8-36(49)9-4-32)18-7-34-29-38(54)11-20-43(34)46;1-27-2-17-41(44(54)50-27)52-45(55)38-15-8-32(21-39(38)46(52)56)40-22-49-42(23-48-40)58-26-28-24-51(25-28)18-19-57-35-12-5-30(6-13-35)43-36(29-3-9-33(47)10-4-29)14-7-31-20-34(53)11-16-37(31)43;1-29-7-18-41(43(54)49-29)52-44(55)39-17-14-35(26-40(39)45(52)56)58-36-27-47-46(48-28-36)51-21-19-50(20-22-51)23-24-57-34-12-8-31(9-13-34)42-37(30-5-3-2-4-6-30)15-10-32-25-33(53)11-16-38(32)42;1-27-5-18-36(41(52)46-27)50-42(53)39-40(43(50)54)47-37(26-45-39)49-22-20-48(21-23-49)19-3-2-4-24-55-33-14-8-29(9-15-33)38-34(28-6-11-31(44)12-7-28)16-10-30-25-32(51)13-17-35(30)38/h3-6,8-13,19-20,28-29,39,41-42,45-46,57H,1-2,7,14-18,21-27,30H2,(H,53,58);3-6,8-13,19-20,28-29,39,41-42,45-46,54H,1-2,7,14-18,21-27,30H2,(H,50,55);3-6,8-13,15-16,20-23,28,36,41,43,53H,1-2,7,14,17-19,24-26H2,(H,50,54);2-6,8-9,11-14,16-17,25-28,37,41-42,53H,1,7,10,15,18-24H2,(H,49,54);6-9,11-15,17,25-26,34,36,38,51H,1-5,10,16,18-24H2,(H,46,52)/t2*39?,41?,42-,45?,46+;36-,41?,43+;37-,41?,42+;34-,36?,38+/m11110/s1.
What are the key properties of 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one?
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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one has a molecular weight of 3921.58 g/mol, XLogP of 35.22, 52 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-3H-isoindol-1-one;5-[5-[[1-[2-[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]methoxy]pyrazin-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;3-[4-[5-[4-[(1S,2R)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-6-(6-methylidene-2-oxopiperidin-3-yl)pyrrolo[3,4-b]pyrazine-5,7-dione;5-[2-[4-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperazin-1-yl]pyrimidin-5-yl]oxy-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;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)-3H-isoindol-1-one is sourced from PubChem (CID 159381885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).