5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

C229H246F5N21O21 — CID 158223773

IUPAC5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CN(CCOc6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC[C@@H]5C[C@@H]5COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC[C@H]5C[C@@H]5COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H51N5O5.C46H49FN4O4.C46H50N4O4.2C45H48F2N4O4/c1-31-7-18-43(45(54)48-31)52-46(55)41-16-11-36(28-42(41)47(52)56)51-23-21-49(22-24-51)20-19-32-29-50(30-32)25-26-57-38-13-8-34(9-14-38)44-39(33-5-3-2-4-6-33)15-10-35-27-37(53)12-17-40(35)44;1-29-2-17-43(45(53)48-29)51-27-34-25-37(10-15-42(34)46(51)54)50-22-20-49(21-23-50)19-18-32-24-35(32)28-55-39-12-5-31(6-13-39)44-40(30-3-8-36(47)9-4-30)14-7-33-26-38(52)11-16-41(33)44;1-30-7-18-43(45(52)47-30)50-28-35-26-37(11-16-42(35)46(50)53)49-23-21-48(22-24-49)20-19-33-25-36(33)29-54-39-13-8-32(9-14-39)44-40(31-5-3-2-4-6-31)15-10-34-27-38(51)12-17-41(34)44;2*1-30-8-19-41(43(53)48-30)51-28-34-26-35(12-17-40(34)44(51)54)50-24-22-49(23-25-50)21-5-20-45(46,47)29-55-37-14-9-32(10-15-37)42-38(31-6-3-2-4-7-31)16-11-33-27-36(52)13-18-39(33)42/h2-6,8-9,11-14,16-17,27-28,32,39,43-44,53H,1,7,10,15,18-26,29-30H2,(H,48,54);3-6,8-13,15-16,25-26,32,35,40,43-44,52H,1-2,7,14,17-24,27-28H2,(H,48,53);2-6,8-9,11-14,16-17,26-27,33,36,40,43-44,51H,1,7,10,15,18-25,28-29H2,(H,47,52);2*2-4,6-7,9-10,12-15,17-18,26-27,38,41-42,52H,1,5,8,11,16,19-25,28-29H2,(H,48,53)/t39-,43?,44+;32-,35-,40-,43?,44+;33-,36+,40+,43?,44-;2*38-,41?,42+/m01010/s1
InChIKeyGDODHPCQDWUOEF-DNDXUOCPSA-N
MW3723.60 g/mol
LogP36.00
Rot. Bonds53

About 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one

5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (PubChem CID 158223773) has the molecular formula C229H246F5N21O21 and a molecular weight of 3723.60 g/mol. Its IUPAC name is 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
PubChem CID158223773
Molecular FormulaC229H246F5N21O21
Molecular Weight3723.60 g/mol
Exact Mass3720.87
IUPAC Name5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one
SMILESC=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CN(CCOc6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC[C@@H]5C[C@@H]5COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC[C@H]5C[C@@H]5COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C47H51N5O5.C46H49FN4O4.C46H50N4O4.2C45H48F2N4O4/c1-31-7-18-43(45(54)48-31)52-46(55)41-16-11-36(28-42(41)47(52)56)51-23-21-49(22-24-51)20-19-32-29-50(30-32)25-26-57-38-13-8-34(9-14-38)44-39(33-5-3-2-4-6-33)15-10-35-27-37(53)12-17-40(35)44;1-29-2-17-43(45(53)48-29)51-27-34-25-37(10-15-42(34)46(51)54)50-22-20-49(21-23-50)19-18-32-24-35(32)28-55-39-12-5-31(6-13-39)44-40(30-3-8-36(47)9-4-30)14-7-33-26-38(52)11-16-41(33)44;1-30-7-18-43(45(52)47-30)50-28-35-26-37(11-16-42(35)46(50)53)49-23-21-48(22-24-49)20-19-33-25-36(33)29-54-39-13-8-32(9-14-39)44-40(31-5-3-2-4-6-31)15-10-34-27-38(51)12-17-41(34)44;2*1-30-8-19-41(43(53)48-30)51-28-34-26-35(12-17-40(34)44(51)54)50-24-22-49(23-25-50)21-5-20-45(46,47)29-55-37-14-9-32(10-15-37)42-38(31-6-3-2-4-7-31)16-11-33-27-36(52)13-18-39(33)42/h2-6,8-9,11-14,16-17,27-28,32,39,43-44,53H,1,7,10,15,18-26,29-30H2,(H,48,54);3-6,8-13,15-16,25-26,32,35,40,43-44,52H,1-2,7,14,17-24,27-28H2,(H,48,53);2-6,8-9,11-14,16-17,26-27,33,36,40,43-44,51H,1,7,10,15,18-25,28-29H2,(H,47,52);2*2-4,6-7,9-10,12-15,17-18,26-27,38,41-42,52H,1,5,8,11,16,19-25,28-29H2,(H,48,53)/t39-,43?,44+;32-,35-,40-,43?,44+;33-,36+,40+,43?,44-;2*38-,41?,42+/m01010/s1
InChIKeyGDODHPCQDWUOEF-DNDXUOCPSA-N
XLogP36.00
TPSA447.06 Ų
H-Bond Donors10
H-Bond Acceptors32
Rotatable Bonds53
Heavy Atoms276
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003723.60
LogP ≤ 536.00
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1032

Analyze 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]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-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The IUPAC name of 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one (CID 158223773) is 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one.
What is the SMILES notation for 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The canonical SMILES for 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is C=C1CCC(N2C(=O)c3ccc(N4CCN(CCC5CN(CCOc6ccc([C@H]7c8ccc(O)cc8CC[C@H]7c7ccccc7)cc6)C5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CCCC(F)(F)COc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC[C@@H]5C[C@@H]5COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccc(F)cc6)cc5)CC4)ccc3C2=O)C(=O)N1.C=C1CCC(N2Cc3cc(N4CCN(CC[C@H]5C[C@@H]5COc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
The InChIKey is GDODHPCQDWUOEF-DNDXUOCPSA-N. The full InChI is InChI=1S/C47H51N5O5.C46H49FN4O4.C46H50N4O4.2C45H48F2N4O4/c1-31-7-18-43(45(54)48-31)52-46(55)41-16-11-36(28-42(41)47(52)56)51-23-21-49(22-24-51)20-19-32-29-50(30-32)25-26-57-38-13-8-34(9-14-38)44-39(33-5-3-2-4-6-33)15-10-35-27-37(53)12-17-40(35)44;1-29-2-17-43(45(53)48-29)51-27-34-25-37(10-15-42(34)46(51)54)50-22-20-49(21-23-50)19-18-32-24-35(32)28-55-39-12-5-31(6-13-39)44-40(30-3-8-36(47)9-4-30)14-7-33-26-38(52)11-16-41(33)44;1-30-7-18-43(45(52)47-30)50-28-35-26-37(11-16-42(35)46(50)53)49-23-21-48(22-24-49)20-19-33-25-36(33)29-54-39-13-8-32(9-14-39)44-40(31-5-3-2-4-6-31)15-10-34-27-38(51)12-17-41(34)44;2*1-30-8-19-41(43(53)48-30)51-28-34-26-35(12-17-40(34)44(51)54)50-24-22-49(23-25-50)21-5-20-45(46,47)29-55-37-14-9-32(10-15-37)42-38(31-6-3-2-4-7-31)16-11-33-27-36(52)13-18-39(33)42/h2-6,8-9,11-14,16-17,27-28,32,39,43-44,53H,1,7,10,15,18-26,29-30H2,(H,48,54);3-6,8-13,15-16,25-26,32,35,40,43-44,52H,1-2,7,14,17-24,27-28H2,(H,48,53);2-6,8-9,11-14,16-17,26-27,33,36,40,43-44,51H,1,7,10,15,18-25,28-29H2,(H,47,52);2*2-4,6-7,9-10,12-15,17-18,26-27,38,41-42,52H,1,5,8,11,16,19-25,28-29H2,(H,48,53)/t39-,43?,44+;32-,35-,40-,43?,44+;33-,36+,40+,43?,44-;2*38-,41?,42+/m01010/s1.
What are the key properties of 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one?
5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one has a molecular weight of 3723.60 g/mol, XLogP of 36.00, 53 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,4-difluoro-5-[4-[(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-[4,4-difluoro-5-[4-[(1S,2R)-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-[2-[(1S,2S)-2-[[4-[(1R,2S)-2-(4-fluorophenyl)-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one;5-[4-[2-[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]azetidin-3-yl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1R,2S)-2-[[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]methyl]cyclopropyl]ethyl]piperazin-1-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 158223773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).