5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C235H254F4N24O20 — CID 160554405

IUPAC5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccc(C(F)(F)F)cc6F)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(C5CC6(C5)CN(CCOc5ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc5)C6)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCN5CCC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H53N5O4.2C47H51N5O4.C47H53N5O3.C46H46F4N4O5/c1-32-7-18-44(46(55)49-32)53-29-36-25-37(11-16-43(36)47(53)56)51-19-21-52(22-20-51)38-27-48(28-38)30-50(31-48)23-24-57-40-13-8-34(9-14-40)45-41(33-5-3-2-4-6-33)15-10-35-26-39(54)12-17-42(35)45;2*1-31-7-18-43(45(54)48-31)52-46(55)41-16-13-37(30-42(41)47(52)56)51-27-25-50(26-28-51)24-23-49-21-19-33(20-22-49)32-8-10-35(11-9-32)44-39(34-5-3-2-4-6-34)15-12-36-29-38(53)14-17-40(36)44;1-32-7-18-44(46(54)48-32)52-31-38-29-39(13-16-43(38)47(52)55)51-27-25-50(26-28-51)24-23-49-21-19-34(20-22-49)33-8-10-36(11-9-33)45-41(35-5-3-2-4-6-35)15-12-37-30-40(53)14-17-42(37)45;1-28-5-18-41(43(56)51-28)54-44(57)38-16-10-32(27-39(38)45(54)58)53-22-20-52(21-23-53)19-3-2-4-24-59-34-12-6-29(7-13-34)42-35-17-11-33(55)25-30(35)8-14-37(42)36-15-9-31(26-40(36)47)46(48,49)50/h2-6,8-9,11-14,16-17,25-26,38,41,44-45,54H,1,7,10,15,18-24,27-31H2,(H,49,55);2*2-6,8-11,13-14,16-17,29-30,33,39,43-44,53H,1,7,12,15,18-28H2,(H,48,54);2-6,8-11,13-14,16-17,29-30,34,41,44-45,53H,1,7,12,15,18-28,31H2,(H,48,54);6-7,9-13,15-17,25-27,37,41-42,55H,1-5,8,14,18-24H2,(H,51,56)/t41-,44?,45+;2*39-,43?,44+;41-,44?,45+;37-,41?,42-/m01010/s1
InChIKeyQYMKRMQIKUHRKA-BAVZOIMQSA-N
MW3810.76 g/mol
LogP35.13
Rot. Bonds44

About 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 160554405) has the molecular formula C235H254F4N24O20 and a molecular weight of 3810.76 g/mol. Its IUPAC name is 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID160554405
Molecular FormulaC235H254F4N24O20
Molecular Weight3810.76 g/mol
Exact Mass3807.95
IUPAC Name5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccc(C(F)(F)F)cc6F)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(C5CC6(C5)CN(CCOc5ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc5)C6)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCN5CCC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C48H53N5O4.2C47H51N5O4.C47H53N5O3.C46H46F4N4O5/c1-32-7-18-44(46(55)49-32)53-29-36-25-37(11-16-43(36)47(53)56)51-19-21-52(22-20-51)38-27-48(28-38)30-50(31-48)23-24-57-40-13-8-34(9-14-40)45-41(33-5-3-2-4-6-33)15-10-35-26-39(54)12-17-42(35)45;2*1-31-7-18-43(45(54)48-31)52-46(55)41-16-13-37(30-42(41)47(52)56)51-27-25-50(26-28-51)24-23-49-21-19-33(20-22-49)32-8-10-35(11-9-32)44-39(34-5-3-2-4-6-34)15-12-36-29-38(53)14-17-40(36)44;1-32-7-18-44(46(54)48-32)52-31-38-29-39(13-16-43(38)47(52)55)51-27-25-50(26-28-51)24-23-49-21-19-34(20-22-49)33-8-10-36(11-9-33)45-41(35-5-3-2-4-6-35)15-12-37-30-40(53)14-17-42(37)45;1-28-5-18-41(43(56)51-28)54-44(57)38-16-10-32(27-39(38)45(54)58)53-22-20-52(21-23-53)19-3-2-4-24-59-34-12-6-29(7-13-34)42-35-17-11-33(55)25-30(35)8-14-37(42)36-15-9-31(26-40(36)47)46(48,49)50/h2-6,8-9,11-14,16-17,25-26,38,41,44-45,54H,1,7,10,15,18-24,27-31H2,(H,49,55);2*2-6,8-11,13-14,16-17,29-30,33,39,43-44,53H,1,7,12,15,18-28H2,(H,48,54);2-6,8-11,13-14,16-17,29-30,34,41,44-45,53H,1,7,12,15,18-28,31H2,(H,48,54);6-7,9-13,15-17,25-27,37,41-42,55H,1-5,8,14,18-24H2,(H,51,56)/t41-,44?,45+;2*39-,43?,44+;41-,44?,45+;37-,41?,42-/m01010/s1
InChIKeyQYMKRMQIKUHRKA-BAVZOIMQSA-N
XLogP35.13
TPSA463.23 Ų
H-Bond Donors10
H-Bond Acceptors34
Rotatable Bonds44
Heavy Atoms283
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003810.76
LogP ≤ 535.13
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1034

Analyze 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]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-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 160554405) is 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCCCCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccc(C(F)(F)F)cc6F)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(c6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)CC5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(C5CC6(C5)CN(CCOc5ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc5)C6)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCN5CCC(c6ccc([C@@H]7c8ccc(O)cc8CC[C@@H]7c7ccccc7)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is QYMKRMQIKUHRKA-BAVZOIMQSA-N. The full InChI is InChI=1S/C48H53N5O4.2C47H51N5O4.C47H53N5O3.C46H46F4N4O5/c1-32-7-18-44(46(55)49-32)53-29-36-25-37(11-16-43(36)47(53)56)51-19-21-52(22-20-51)38-27-48(28-38)30-50(31-48)23-24-57-40-13-8-34(9-14-40)45-41(33-5-3-2-4-6-33)15-10-35-26-39(54)12-17-42(35)45;2*1-31-7-18-43(45(54)48-31)52-46(55)41-16-13-37(30-42(41)47(52)56)51-27-25-50(26-28-51)24-23-49-21-19-33(20-22-49)32-8-10-35(11-9-32)44-39(34-5-3-2-4-6-34)15-12-36-29-38(53)14-17-40(36)44;1-32-7-18-44(46(54)48-32)52-31-38-29-39(13-16-43(38)47(52)55)51-27-25-50(26-28-51)24-23-49-21-19-34(20-22-49)33-8-10-36(11-9-33)45-41(35-5-3-2-4-6-35)15-12-37-30-40(53)14-17-42(37)45;1-28-5-18-41(43(56)51-28)54-44(57)38-16-10-32(27-39(38)45(54)58)53-22-20-52(21-23-53)19-3-2-4-24-59-34-12-6-29(7-13-34)42-35-17-11-33(55)25-30(35)8-14-37(42)36-15-9-31(26-40(36)47)46(48,49)50/h2-6,8-9,11-14,16-17,25-26,38,41,44-45,54H,1,7,10,15,18-24,27-31H2,(H,49,55);2*2-6,8-11,13-14,16-17,29-30,33,39,43-44,53H,1,7,12,15,18-28H2,(H,48,54);2-6,8-11,13-14,16-17,29-30,34,41,44-45,53H,1,7,12,15,18-28,31H2,(H,48,54);6-7,9-13,15-17,25-27,37,41-42,55H,1-5,8,14,18-24H2,(H,51,56)/t41-,44?,45+;2*39-,43?,44+;41-,44?,45+;37-,41?,42-/m01010/s1.
What are the key properties of 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 3810.76 g/mol, XLogP of 35.13, 44 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-[(1S,2R)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]-2-azaspiro[3.3]heptan-6-yl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidin-1-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160554405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).