5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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

C192H207N19O19 — CID 157215830

IUPAC5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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(N4C[C@@H]5C[C@H]4CN5CC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4C[C@@H]5C[C@H]4CN5CC4CCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4C[C@H]5C[C@@H]4CN5C4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=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/2C49H53N5O5.C48H51N5O5.C46H50N4O4/c2*1-31-7-18-45(47(56)50-31)54-48(57)43-16-11-36(27-44(43)49(54)58)53-30-37-26-38(53)29-52(37)28-32-19-21-51(22-20-32)23-24-59-40-13-8-34(9-14-40)46-41(33-5-3-2-4-6-33)15-10-35-25-39(55)12-17-42(35)46;1-30-7-18-44(46(55)49-30)53-47(56)42-16-11-35(27-43(42)48(53)57)52-29-36-26-37(52)28-51(36)34-19-21-50(22-20-34)23-24-58-39-13-8-32(9-14-39)45-40(31-5-3-2-4-6-31)15-10-33-25-38(54)12-17-41(33)45;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/h2*2-6,8-9,11-14,16-17,25,27,32,37-38,41,45-46,55H,1,7,10,15,18-24,26,28-30H2,(H,50,56);2-6,8-9,11-14,16-17,25,27,34,36-37,40,44-45,54H,1,7,10,15,18-24,26,28-29H2,(H,49,55);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)/t37-,38-,41+,45?,46-;37-,38-,41-,45?,46+;36-,37-,40-,44?,45+;33-,36-,40-,43?,44+/m0011/s1
InChIKeyASKFAVMKUCGFDC-DHAJHEILSA-N
MW3084.88 g/mol
LogP27.07
Rot. Bonds39

About 5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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 157215830) has the molecular formula C192H207N19O19 and a molecular weight of 3084.88 g/mol. Its IUPAC name is 5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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 CID157215830
Molecular FormulaC192H207N19O19
Molecular Weight3084.88 g/mol
Exact Mass3082.58
IUPAC Name5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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(N4C[C@@H]5C[C@H]4CN5CC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4C[C@@H]5C[C@H]4CN5CC4CCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4C[C@H]5C[C@@H]4CN5C4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=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/2C49H53N5O5.C48H51N5O5.C46H50N4O4/c2*1-31-7-18-45(47(56)50-31)54-48(57)43-16-11-36(27-44(43)49(54)58)53-30-37-26-38(53)29-52(37)28-32-19-21-51(22-20-32)23-24-59-40-13-8-34(9-14-40)46-41(33-5-3-2-4-6-33)15-10-35-25-39(55)12-17-42(35)46;1-30-7-18-44(46(55)49-30)53-47(56)42-16-11-35(27-43(42)48(53)57)52-29-36-26-37(52)28-51(36)34-19-21-50(22-20-34)23-24-58-39-13-8-32(9-14-39)45-40(31-5-3-2-4-6-31)15-10-33-25-38(54)12-17-41(33)45;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/h2*2-6,8-9,11-14,16-17,25,27,32,37-38,41,45-46,55H,1,7,10,15,18-24,26,28-30H2,(H,50,56);2-6,8-9,11-14,16-17,25,27,34,36-37,40,44-45,54H,1,7,10,15,18-24,26,28-29H2,(H,49,55);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)/t37-,38-,41+,45?,46-;37-,38-,41-,45?,46+;36-,37-,40-,44?,45+;33-,36-,40-,43?,44+/m0011/s1
InChIKeyASKFAVMKUCGFDC-DHAJHEILSA-N
XLogP27.07
TPSA402.33 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds39
Heavy Atoms230
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003084.88
LogP ≤ 527.07
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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 157215830) is 5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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(N4C[C@@H]5C[C@H]4CN5CC4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4C[C@@H]5C[C@H]4CN5CC4CCN(CCOc5ccc([C@H]6c7ccc(O)cc7CC[C@H]6c6ccccc6)cc5)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3ccc(N4C[C@H]5C[C@@H]4CN5C4CCN(CCOc5ccc([C@@H]6c7ccc(O)cc7CC[C@@H]6c6ccccc6)cc5)CC4)cc3C2=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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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 ASKFAVMKUCGFDC-DHAJHEILSA-N. The full InChI is InChI=1S/2C49H53N5O5.C48H51N5O5.C46H50N4O4/c2*1-31-7-18-45(47(56)50-31)54-48(57)43-16-11-36(27-44(43)49(54)58)53-30-37-26-38(53)29-52(37)28-32-19-21-51(22-20-32)23-24-59-40-13-8-34(9-14-40)46-41(33-5-3-2-4-6-33)15-10-35-25-39(55)12-17-42(35)46;1-30-7-18-44(46(55)49-30)53-47(56)42-16-11-35(27-43(42)48(53)57)52-29-36-26-37(52)28-51(36)34-19-21-50(22-20-34)23-24-58-39-13-8-32(9-14-39)45-40(31-5-3-2-4-6-31)15-10-33-25-38(54)12-17-41(33)45;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/h2*2-6,8-9,11-14,16-17,25,27,32,37-38,41,45-46,55H,1,7,10,15,18-24,26,28-30H2,(H,50,56);2-6,8-9,11-14,16-17,25,27,34,36-37,40,44-45,54H,1,7,10,15,18-24,26,28-29H2,(H,49,55);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)/t37-,38-,41+,45?,46-;37-,38-,41-,45?,46+;36-,37-,40-,44?,45+;33-,36-,40-,43?,44+/m0011/s1.
What are the key properties of 5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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 3084.88 g/mol, XLogP of 27.07, 39 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,4R)-5-[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[(1S,4S)-5-[[1-[2-[4-[(1S,2R)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]ethyl]piperidin-4-yl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[4-[2-[(1S,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 157215830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).