5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C228H250BrF5N20O20 — CID 160809381

IUPAC5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(Br)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)c5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4C[C@H](C)N(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C[C@H]4C)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H54N4O4.C46H49F3N4O4.C45H49BrN4O4.C45H48F2N4O4.C45H50N4O4/c1-31-12-23-44(46(53)48-31)51-30-37-26-38(16-21-43(37)47(51)54)50-29-32(2)49(28-33(50)3)24-8-5-9-25-55-40-18-13-35(14-19-40)45-41(34-10-6-4-7-11-34)20-15-36-27-39(52)17-22-42(36)45;1-30-5-20-42(44(55)50-30)53-29-34-27-36(13-18-41(34)45(53)56)52-24-22-51(23-25-52)21-3-2-4-26-57-38-15-8-32(9-16-38)43-39(17-10-33-28-37(54)14-19-40(33)43)31-6-11-35(12-7-31)46(47,48)49;1-30-5-20-42(44(52)47-30)50-29-34-27-36(13-18-41(34)45(50)53)49-24-22-48(23-25-49)21-3-2-4-26-54-38-15-8-32(9-16-38)43-39(31-6-11-35(46)12-7-31)17-10-33-28-37(51)14-19-40(33)43;1-29-5-18-42(44(53)48-29)51-28-32-25-34(10-16-38(32)45(51)54)50-22-20-49(21-23-50)19-3-2-4-24-55-36-12-6-30(7-13-36)43-37-17-11-35(52)26-31(37)8-14-40(43)39-15-9-33(46)27-41(39)47;1-31-13-20-42(44(51)46-31)49-30-35-27-36(15-18-41(35)45(49)52)48-24-22-47(23-25-48)21-6-3-7-26-53-38-12-8-11-34(29-38)43-39(32-9-4-2-5-10-32)17-14-33-28-37(50)16-19-40(33)43/h4,6-7,10-11,13-14,16-19,21-22,26-27,32-33,41,44-45,52H,1,5,8-9,12,15,20,23-25,28-30H2,2-3H3,(H,48,53);6-9,11-16,18-19,27-28,39,42-43,54H,1-5,10,17,20-26,29H2,(H,50,55);6-9,11-16,18-19,27-28,39,42-43,51H,1-5,10,17,20-26,29H2,(H,47,52);6-7,9-13,15-17,25-27,40,42-43,52H,1-5,8,14,18-24,28H2,(H,48,53);2,4-5,8-12,15-16,18-19,27-29,39,42-43,50H,1,3,6-7,13-14,17,20-26,30H2,(H,46,51)/t32-,33+,41+,44?,45-;2*39-,42?,43+;40-,42?,43-;39-,42?,43+/m01111/s1
InChIKeySECQJBHTVXAIQY-MLKXBBDFSA-N
MW3765.52 g/mol
LogP39.70
Rot. Bonds55

About 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 160809381) has the molecular formula C228H250BrF5N20O20 and a molecular weight of 3765.52 g/mol. Its IUPAC name is 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID160809381
Molecular FormulaC228H250BrF5N20O20
Molecular Weight3765.52 g/mol
Exact Mass3761.83
IUPAC Name5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(Br)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)c5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4C[C@H](C)N(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C[C@H]4C)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H54N4O4.C46H49F3N4O4.C45H49BrN4O4.C45H48F2N4O4.C45H50N4O4/c1-31-12-23-44(46(53)48-31)51-30-37-26-38(16-21-43(37)47(51)54)50-29-32(2)49(28-33(50)3)24-8-5-9-25-55-40-18-13-35(14-19-40)45-41(34-10-6-4-7-11-34)20-15-36-27-39(52)17-22-42(36)45;1-30-5-20-42(44(55)50-30)53-29-34-27-36(13-18-41(34)45(53)56)52-24-22-51(23-25-52)21-3-2-4-26-57-38-15-8-32(9-16-38)43-39(17-10-33-28-37(54)14-19-40(33)43)31-6-11-35(12-7-31)46(47,48)49;1-30-5-20-42(44(52)47-30)50-29-34-27-36(13-18-41(34)45(50)53)49-24-22-48(23-25-49)21-3-2-4-26-54-38-15-8-32(9-16-38)43-39(31-6-11-35(46)12-7-31)17-10-33-28-37(51)14-19-40(33)43;1-29-5-18-42(44(53)48-29)51-28-32-25-34(10-16-38(32)45(51)54)50-22-20-49(21-23-50)19-3-2-4-24-55-36-12-6-30(7-13-36)43-37-17-11-35(52)26-31(37)8-14-40(43)39-15-9-33(46)27-41(39)47;1-31-13-20-42(44(51)46-31)49-30-35-27-36(15-18-41(35)45(49)52)48-24-22-47(23-25-48)21-6-3-7-26-53-38-12-8-11-34(29-38)43-39(32-9-4-2-5-10-32)17-14-33-28-37(50)16-19-40(33)43/h4,6-7,10-11,13-14,16-19,21-22,26-27,32-33,41,44-45,52H,1,5,8-9,12,15,20,23-25,28-30H2,2-3H3,(H,48,53);6-9,11-16,18-19,27-28,39,42-43,54H,1-5,10,17,20-26,29H2,(H,50,55);6-9,11-16,18-19,27-28,39,42-43,51H,1-5,10,17,20-26,29H2,(H,47,52);6-7,9-13,15-17,25-27,40,42-43,52H,1-5,8,14,18-24,28H2,(H,48,53);2,4-5,8-12,15-16,18-19,27-29,39,42-43,50H,1,3,6-7,13-14,17,20-26,30H2,(H,46,51)/t32-,33+,41+,44?,45-;2*39-,42?,43+;40-,42?,43-;39-,42?,43+/m01111/s1
InChIKeySECQJBHTVXAIQY-MLKXBBDFSA-N
XLogP39.70
TPSA426.75 Ų
H-Bond Donors10
H-Bond Acceptors30
Rotatable Bonds55
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003765.52
LogP ≤ 539.70
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1030

Analyze 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]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-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 160809381) is 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(Br)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(C(F)(F)F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6F)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCCCOc5cccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)c5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4C[C@H](C)N(CCCCCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)C[C@H]4C)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is SECQJBHTVXAIQY-MLKXBBDFSA-N. The full InChI is InChI=1S/C47H54N4O4.C46H49F3N4O4.C45H49BrN4O4.C45H48F2N4O4.C45H50N4O4/c1-31-12-23-44(46(53)48-31)51-30-37-26-38(16-21-43(37)47(51)54)50-29-32(2)49(28-33(50)3)24-8-5-9-25-55-40-18-13-35(14-19-40)45-41(34-10-6-4-7-11-34)20-15-36-27-39(52)17-22-42(36)45;1-30-5-20-42(44(55)50-30)53-29-34-27-36(13-18-41(34)45(53)56)52-24-22-51(23-25-52)21-3-2-4-26-57-38-15-8-32(9-16-38)43-39(17-10-33-28-37(54)14-19-40(33)43)31-6-11-35(12-7-31)46(47,48)49;1-30-5-20-42(44(52)47-30)50-29-34-27-36(13-18-41(34)45(50)53)49-24-22-48(23-25-49)21-3-2-4-26-54-38-15-8-32(9-16-38)43-39(31-6-11-35(46)12-7-31)17-10-33-28-37(51)14-19-40(33)43;1-29-5-18-42(44(53)48-29)51-28-32-25-34(10-16-38(32)45(51)54)50-22-20-49(21-23-50)19-3-2-4-24-55-36-12-6-30(7-13-36)43-37-17-11-35(52)26-31(37)8-14-40(43)39-15-9-33(46)27-41(39)47;1-31-13-20-42(44(51)46-31)49-30-35-27-36(15-18-41(35)45(49)52)48-24-22-47(23-25-48)21-6-3-7-26-53-38-12-8-11-34(29-38)43-39(32-9-4-2-5-10-32)17-14-33-28-37(50)16-19-40(33)43/h4,6-7,10-11,13-14,16-19,21-22,26-27,32-33,41,44-45,52H,1,5,8-9,12,15,20,23-25,28-30H2,2-3H3,(H,48,53);6-9,11-16,18-19,27-28,39,42-43,54H,1-5,10,17,20-26,29H2,(H,50,55);6-9,11-16,18-19,27-28,39,42-43,51H,1-5,10,17,20-26,29H2,(H,47,52);6-7,9-13,15-17,25-27,40,42-43,52H,1-5,8,14,18-24,28H2,(H,48,53);2,4-5,8-12,15-16,18-19,27-29,39,42-43,50H,1,3,6-7,13-14,17,20-26,30H2,(H,46,51)/t32-,33+,41+,44?,45-;2*39-,42?,43+;40-,42?,43-;39-,42?,43+/m01111/s1.
What are the key properties of 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 3765.52 g/mol, XLogP of 39.70, 55 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-[4-[(1R,2S)-2-(4-bromophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-2-(2,4-difluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[(2R,5S)-4-[5-[4-[(1R,2S)-6-hydroxy-2-phenyl-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-[5-[3-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[5-[4-[(1R,2S)-6-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]pentyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 160809381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).