4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine

C262H284N28O12 — CID 159179569

IUPAC4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine
SMILESCCC1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(C)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@@H]2[C@@H](Oc1nnc(O[C@@H](c2ccnc3ccc(C)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c1-c1ccccc1)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(C)cc12
InChIInChI=1S/2C56H60N6O2.C54H56N4O4.2C48H54N6O2/c2*1-5-37-33-61-27-23-41(37)31-49(61)52(43-21-25-57-47-19-17-35(3)29-45(43)47)63-55-51(39-13-9-7-10-14-39)56(60-54(59-55)40-15-11-8-12-16-40)64-53(50-32-42-24-28-62(50)34-38(42)6-2)44-22-26-58-48-20-18-36(4)30-46(44)48;1-5-33-29-57-23-19-35(33)27-45(57)53(39-17-21-55-43-13-11-31(3)25-41(39)43)61-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)62-54(46-28-36-20-24-58(46)30-34(36)6-2)40-18-22-56-44-14-12-32(4)26-42(40)44;2*1-5-31-27-53-21-17-33(31)25-43(53)45(35-15-19-49-41-13-11-29(3)23-39(35)41)55-47-37-9-7-8-10-38(37)48(52-51-47)56-46(44-26-34-18-22-54(44)28-32(34)6-2)36-16-20-50-42-14-12-30(4)24-40(36)42/h2*7-22,25-26,29-30,37-38,41-42,49-50,52-53H,5-6,23-24,27-28,31-34H2,1-4H3;7-18,21-22,25-26,33-36,45-46,53-54H,5-6,19-20,23-24,27-30H2,1-4H3;2*7-16,19-20,23-24,31-34,43-46H,5-6,17-18,21-22,25-28H2,1-4H3/t37?,38?,41-,42?,49+,50+,52-,53-;37-,38?,41+,42?,49+,50+,52-,53-;33?,34?,35-,36?,45+,46+,53-,54-;31?,32?,33-,34?,43+,44+,45-,46-;31-,32?,33+,34?,43+,44+,45-,46-/m10110/s1
InChIKeyKMSDGMGSJFETJI-GKUJQZLCSA-N
MW4017.34 g/mol
LogP54.31
Rot. Bonds54

About 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine

4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine (PubChem CID 159179569) has the molecular formula C262H284N28O12 and a molecular weight of 4017.34 g/mol. Its IUPAC name is 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine.

Molecular Properties

Compound Name4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine
PubChem CID159179569
Molecular FormulaC262H284N28O12
Molecular Weight4017.34 g/mol
Exact Mass4014.25
IUPAC Name4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine
SMILESCCC1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(C)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@@H]2[C@@H](Oc1nnc(O[C@@H](c2ccnc3ccc(C)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c1-c1ccccc1)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(C)cc12
InChIInChI=1S/2C56H60N6O2.C54H56N4O4.2C48H54N6O2/c2*1-5-37-33-61-27-23-41(37)31-49(61)52(43-21-25-57-47-19-17-35(3)29-45(43)47)63-55-51(39-13-9-7-10-14-39)56(60-54(59-55)40-15-11-8-12-16-40)64-53(50-32-42-24-28-62(50)34-38(42)6-2)44-22-26-58-48-20-18-36(4)30-46(44)48;1-5-33-29-57-23-19-35(33)27-45(57)53(39-17-21-55-43-13-11-31(3)25-41(39)43)61-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)62-54(46-28-36-20-24-58(46)30-34(36)6-2)40-18-22-56-44-14-12-32(4)26-42(40)44;2*1-5-31-27-53-21-17-33(31)25-43(53)45(35-15-19-49-41-13-11-29(3)23-39(35)41)55-47-37-9-7-8-10-38(37)48(52-51-47)56-46(44-26-34-18-22-54(44)28-32(34)6-2)36-16-20-50-42-14-12-30(4)24-40(36)42/h2*7-22,25-26,29-30,37-38,41-42,49-50,52-53H,5-6,23-24,27-28,31-34H2,1-4H3;7-18,21-22,25-26,33-36,45-46,53-54H,5-6,19-20,23-24,27-30H2,1-4H3;2*7-16,19-20,23-24,31-34,43-46H,5-6,17-18,21-22,25-28H2,1-4H3/t37?,38?,41-,42?,49+,50+,52-,53-;37-,38?,41+,42?,49+,50+,52-,53-;33?,34?,35-,36?,45+,46+,53-,54-;31?,32?,33-,34?,43+,44+,45-,46-;31-,32?,33+,34?,43+,44+,45-,46-/m10110/s1
InChIKeyKMSDGMGSJFETJI-GKUJQZLCSA-N
XLogP54.31
TPSA390.86 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms302
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004017.34
LogP ≤ 554.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine?
The IUPAC name of 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine (CID 159179569) is 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine.
What is the SMILES notation for 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine?
The canonical SMILES for 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine is CCC1CN2CCC1C[C@@H]2[C@@H](Oc1nc(-c2ccccc2)nc(O[C@@H](c2ccnc3ccc(C)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c1-c1ccccc1)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@@H]2[C@@H](Oc1nnc(O[C@@H](c2ccnc3ccc(C)cc23)[C@H]2C[C@H]3CCN2C[C@@H]3CC)c2ccccc12)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1ccc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c2c1C(=O)c1ccccc1C2=O)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1nc(-c2ccccc2)nc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c1-c1ccccc1)c1ccnc2ccc(C)cc12.CCC1CN2CCC1C[C@H]2[C@H](Oc1nnc(O[C@H](c2ccnc3ccc(C)cc23)[C@@H]2C[C@H]3CCN2CC3CC)c2ccccc12)c1ccnc2ccc(C)cc12.
What is the InChIKey of 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine?
The InChIKey is KMSDGMGSJFETJI-GKUJQZLCSA-N. The full InChI is InChI=1S/2C56H60N6O2.C54H56N4O4.2C48H54N6O2/c2*1-5-37-33-61-27-23-41(37)31-49(61)52(43-21-25-57-47-19-17-35(3)29-45(43)47)63-55-51(39-13-9-7-10-14-39)56(60-54(59-55)40-15-11-8-12-16-40)64-53(50-32-42-24-28-62(50)34-38(42)6-2)44-22-26-58-48-20-18-36(4)30-46(44)48;1-5-33-29-57-23-19-35(33)27-45(57)53(39-17-21-55-43-13-11-31(3)25-41(39)43)61-47-15-16-48(50-49(47)51(59)37-9-7-8-10-38(37)52(50)60)62-54(46-28-36-20-24-58(46)30-34(36)6-2)40-18-22-56-44-14-12-32(4)26-42(40)44;2*1-5-31-27-53-21-17-33(31)25-43(53)45(35-15-19-49-41-13-11-29(3)23-39(35)41)55-47-37-9-7-8-10-38(37)48(52-51-47)56-46(44-26-34-18-22-54(44)28-32(34)6-2)36-16-20-50-42-14-12-30(4)24-40(36)42/h2*7-22,25-26,29-30,37-38,41-42,49-50,52-53H,5-6,23-24,27-28,31-34H2,1-4H3;7-18,21-22,25-26,33-36,45-46,53-54H,5-6,19-20,23-24,27-30H2,1-4H3;2*7-16,19-20,23-24,31-34,43-46H,5-6,17-18,21-22,25-28H2,1-4H3/t37?,38?,41-,42?,49+,50+,52-,53-;37-,38?,41+,42?,49+,50+,52-,53-;33?,34?,35-,36?,45+,46+,53-,54-;31?,32?,33-,34?,43+,44+,45-,46-;31-,32?,33+,34?,43+,44+,45-,46-/m10110/s1.
What are the key properties of 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine?
4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine has a molecular weight of 4017.34 g/mol, XLogP of 54.31, 54 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;4-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-2,5-diphenylpyrimidin-4-yl]oxymethyl]-6-methylquinoline;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]anthracene-9,10-dione;1-[(R)-[(2S,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(R)-[(2S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine;1-[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]-4-[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methylquinolin-4-yl)methoxy]phthalazine is sourced from PubChem (CID 159179569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).