(3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate

C268H297Cl2FN20O47 — CID 159208748

IUPAC(3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2c1CN(c1ccccc1)C2=O.CCc1cc2cc(OCCO)c(OC)cc2c(-c2cc(OC(C)C)cc(OC(C)C)c2)n1.COC(=O)C[C@@H]1CCC[C@@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1.COc1c[n+]([O-])c(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1.COc1ccc(-c2ccc(C(=O)NN)cc2)cc1OC1CCCC1.COc1ccc(-c2cccc(-c3noc(C)n3)c2)cc1OC1CCCC1.COc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1OC1Cc2ccccc2C1.COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1O[C@H]1C[C@H]2CC[C@@H]1C2.COc1ccc(C(CC2=NOC(=O)C2)c2ccccc2)cc1OC1CCCC1.COc1ccc(C(O)(Cc2ccncc2)c2ccc(C3=NC(C)(C)CO3)cc2)cc1OC1CCCC1.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1O[C@H]1CC[C@@H](O)C1.[H]/N=C(/CC(O)(CC)C(=O)O)c1ccc(OC)c(OCCCCCc2ccccc2)c1
InChIInChI=1S/C30H34N2O4.C26H33NO5.C24H20N2O4.C24H31NO5.C23H25NO4.C23H23NO3.C22H29NO4.C21H22N2O3.C20H18FN3O.C20H25NO5.C19H22N2O3.C16H15Cl2N3O6/c1-29(2)20-35-28(32-29)22-8-10-23(11-9-22)30(33,19-21-14-16-31-17-15-21)24-12-13-26(34-3)27(18-24)36-25-6-4-5-7-25;1-7-20-10-18-13-25(30-9-8-28)24(29-6)15-23(18)26(27-20)19-11-21(31-16(2)3)14-22(12-19)32-17(4)5;1-29-21-9-7-16(23-25-19-8-6-17(24(27)28)12-20(19)26-23)13-22(21)30-18-10-14-4-2-3-5-15(14)11-18;1-3-24(28,23(26)27)17-20(25)19-13-14-21(29-2)22(16-19)30-15-9-5-8-12-18-10-6-4-7-11-18;1-26-21-12-11-17(13-22(21)27-19-9-5-6-10-19)20(16-7-3-2-4-8-16)14-18-15-23(25)28-24-18;1-26-20-9-7-15(11-18-17-4-2-3-5-19(17)24-23(18)25)13-22(20)27-21-12-14-6-8-16(21)10-14;1-25-19-10-9-17(13-20(19)27-18-7-3-4-8-18)22(15-23)11-5-6-16(14-22)12-21(24)26-2;1-14-22-21(23-26-14)17-7-5-6-15(12-17)16-10-11-19(24-2)20(13-16)25-18-8-3-4-9-18;1-13(2)18-17-12-23(15-6-4-3-5-7-15)20(25)19(17)24(22-18)16-10-8-14(21)9-11-16;1-25-17-5-2-14(10-18(17)26-16-4-3-15(22)11-16)20(12-21)8-6-13(7-9-20)19(23)24;1-23-17-11-10-15(12-18(17)24-16-4-2-3-5-16)13-6-8-14(9-7-13)19(22)21-20;1-25-14-7-21(24)12(4-13(14)27-9-2-3-26-8-9)16(22)19-15-10(17)5-20(23)6-11(15)18/h8-18,25,33H,4-7,19-20H2,1-3H3;10-17,28H,7-9H2,1-6H3;2-9,12-13,18H,10-11H2,1H3,(H,25,26)(H,27,28);4,6-7,10-11,13-14,16,25,28H,3,5,8-9,12,15,17H2,1-2H3,(H,26,27);2-4,7-8,11-13,19-20H,5-6,9-10,14-15H2,1H3;2-5,7,9,11,13-14,16,21H,6,8,10,12H2,1H3,(H,24,25);9-10,13,16,18H,3-8,11-12,14H2,1-2H3;5-7,10-13,18H,3-4,8-9H2,1-2H3;3-11,13H,12H2,1-2H3;2,5,10,13,15-16,22H,3-4,6-9,11H2,1H3,(H,23,24);6-12,16H,2-5,20H2,1H3,(H,21,22);4-7,9H,2-3,8H2,1H3,(H,19,22)/b;;;25-20-;;18-11+;;;;;;/t;;;;;14-,16+,21-;16-,22+;;;13?,15-,16+,20?;;/m.....00..1../s1
InChIKeyKQFIWBOYIHLMCE-ZGYBPUKPSA-N
MW4640.32 g/mol
LogP51.28
Rot. Bonds76

About (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate

(3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate (PubChem CID 159208748) has the molecular formula C268H297Cl2FN20O47 and a molecular weight of 4640.32 g/mol. Its IUPAC name is (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate.

Molecular Properties

Compound Name(3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate
PubChem CID159208748
Molecular FormulaC268H297Cl2FN20O47
Molecular Weight4640.32 g/mol
Exact Mass4636.08
IUPAC Name(3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate
SMILESCC(C)c1nn(-c2ccc(F)cc2)c2c1CN(c1ccccc1)C2=O.CCc1cc2cc(OCCO)c(OC)cc2c(-c2cc(OC(C)C)cc(OC(C)C)c2)n1.COC(=O)C[C@@H]1CCC[C@@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1.COc1c[n+]([O-])c(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1.COc1ccc(-c2ccc(C(=O)NN)cc2)cc1OC1CCCC1.COc1ccc(-c2cccc(-c3noc(C)n3)c2)cc1OC1CCCC1.COc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1OC1Cc2ccccc2C1.COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1O[C@H]1C[C@H]2CC[C@@H]1C2.COc1ccc(C(CC2=NOC(=O)C2)c2ccccc2)cc1OC1CCCC1.COc1ccc(C(O)(Cc2ccncc2)c2ccc(C3=NC(C)(C)CO3)cc2)cc1OC1CCCC1.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1O[C@H]1CC[C@@H](O)C1.[H]/N=C(/CC(O)(CC)C(=O)O)c1ccc(OC)c(OCCCCCc2ccccc2)c1
InChIInChI=1S/C30H34N2O4.C26H33NO5.C24H20N2O4.C24H31NO5.C23H25NO4.C23H23NO3.C22H29NO4.C21H22N2O3.C20H18FN3O.C20H25NO5.C19H22N2O3.C16H15Cl2N3O6/c1-29(2)20-35-28(32-29)22-8-10-23(11-9-22)30(33,19-21-14-16-31-17-15-21)24-12-13-26(34-3)27(18-24)36-25-6-4-5-7-25;1-7-20-10-18-13-25(30-9-8-28)24(29-6)15-23(18)26(27-20)19-11-21(31-16(2)3)14-22(12-19)32-17(4)5;1-29-21-9-7-16(23-25-19-8-6-17(24(27)28)12-20(19)26-23)13-22(21)30-18-10-14-4-2-3-5-15(14)11-18;1-3-24(28,23(26)27)17-20(25)19-13-14-21(29-2)22(16-19)30-15-9-5-8-12-18-10-6-4-7-11-18;1-26-21-12-11-17(13-22(21)27-19-9-5-6-10-19)20(16-7-3-2-4-8-16)14-18-15-23(25)28-24-18;1-26-20-9-7-15(11-18-17-4-2-3-5-19(17)24-23(18)25)13-22(20)27-21-12-14-6-8-16(21)10-14;1-25-19-10-9-17(13-20(19)27-18-7-3-4-8-18)22(15-23)11-5-6-16(14-22)12-21(24)26-2;1-14-22-21(23-26-14)17-7-5-6-15(12-17)16-10-11-19(24-2)20(13-16)25-18-8-3-4-9-18;1-13(2)18-17-12-23(15-6-4-3-5-7-15)20(25)19(17)24(22-18)16-10-8-14(21)9-11-16;1-25-17-5-2-14(10-18(17)26-16-4-3-15(22)11-16)20(12-21)8-6-13(7-9-20)19(23)24;1-23-17-11-10-15(12-18(17)24-16-4-2-3-5-16)13-6-8-14(9-7-13)19(22)21-20;1-25-14-7-21(24)12(4-13(14)27-9-2-3-26-8-9)16(22)19-15-10(17)5-20(23)6-11(15)18/h8-18,25,33H,4-7,19-20H2,1-3H3;10-17,28H,7-9H2,1-6H3;2-9,12-13,18H,10-11H2,1H3,(H,25,26)(H,27,28);4,6-7,10-11,13-14,16,25,28H,3,5,8-9,12,15,17H2,1-2H3,(H,26,27);2-4,7-8,11-13,19-20H,5-6,9-10,14-15H2,1H3;2-5,7,9,11,13-14,16,21H,6,8,10,12H2,1H3,(H,24,25);9-10,13,16,18H,3-8,11-12,14H2,1-2H3;5-7,10-13,18H,3-4,8-9H2,1-2H3;3-11,13H,12H2,1-2H3;2,5,10,13,15-16,22H,3-4,6-9,11H2,1H3,(H,23,24);6-12,16H,2-5,20H2,1H3,(H,21,22);4-7,9H,2-3,8H2,1H3,(H,19,22)/b;;;25-20-;;18-11+;;;;;;/t;;;;;14-,16+,21-;16-,22+;;;13?,15-,16+,20?;;/m.....00..1../s1
InChIKeyKQFIWBOYIHLMCE-ZGYBPUKPSA-N
XLogP51.28
TPSA880.26 Ų
H-Bond Donors13
H-Bond Acceptors57
Rotatable Bonds76
Heavy Atoms338
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004640.32
LogP ≤ 551.28
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1057

Analyze (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate?
The IUPAC name of (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate (CID 159208748) is (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate.
What is the SMILES notation for (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate?
The canonical SMILES for (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate is CC(C)c1nn(-c2ccc(F)cc2)c2c1CN(c1ccccc1)C2=O.CCc1cc2cc(OCCO)c(OC)cc2c(-c2cc(OC(C)C)cc(OC(C)C)c2)n1.COC(=O)C[C@@H]1CCC[C@@](C#N)(c2ccc(OC)c(OC3CCCC3)c2)C1.COc1c[n+]([O-])c(C(=O)Nc2c(Cl)c[n+]([O-])cc2Cl)cc1OC1CCOC1.COc1ccc(-c2ccc(C(=O)NN)cc2)cc1OC1CCCC1.COc1ccc(-c2cccc(-c3noc(C)n3)c2)cc1OC1CCCC1.COc1ccc(-c2nc3ccc(C(=O)O)cc3[nH]2)cc1OC1Cc2ccccc2C1.COc1ccc(/C=C2/C(=O)Nc3ccccc32)cc1O[C@H]1C[C@H]2CC[C@@H]1C2.COc1ccc(C(CC2=NOC(=O)C2)c2ccccc2)cc1OC1CCCC1.COc1ccc(C(O)(Cc2ccncc2)c2ccc(C3=NC(C)(C)CO3)cc2)cc1OC1CCCC1.COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1O[C@H]1CC[C@@H](O)C1.[H]/N=C(/CC(O)(CC)C(=O)O)c1ccc(OC)c(OCCCCCc2ccccc2)c1.
What is the InChIKey of (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate?
The InChIKey is KQFIWBOYIHLMCE-ZGYBPUKPSA-N. The full InChI is InChI=1S/C30H34N2O4.C26H33NO5.C24H20N2O4.C24H31NO5.C23H25NO4.C23H23NO3.C22H29NO4.C21H22N2O3.C20H18FN3O.C20H25NO5.C19H22N2O3.C16H15Cl2N3O6/c1-29(2)20-35-28(32-29)22-8-10-23(11-9-22)30(33,19-21-14-16-31-17-15-21)24-12-13-26(34-3)27(18-24)36-25-6-4-5-7-25;1-7-20-10-18-13-25(30-9-8-28)24(29-6)15-23(18)26(27-20)19-11-21(31-16(2)3)14-22(12-19)32-17(4)5;1-29-21-9-7-16(23-25-19-8-6-17(24(27)28)12-20(19)26-23)13-22(21)30-18-10-14-4-2-3-5-15(14)11-18;1-3-24(28,23(26)27)17-20(25)19-13-14-21(29-2)22(16-19)30-15-9-5-8-12-18-10-6-4-7-11-18;1-26-21-12-11-17(13-22(21)27-19-9-5-6-10-19)20(16-7-3-2-4-8-16)14-18-15-23(25)28-24-18;1-26-20-9-7-15(11-18-17-4-2-3-5-19(17)24-23(18)25)13-22(20)27-21-12-14-6-8-16(21)10-14;1-25-19-10-9-17(13-20(19)27-18-7-3-4-8-18)22(15-23)11-5-6-16(14-22)12-21(24)26-2;1-14-22-21(23-26-14)17-7-5-6-15(12-17)16-10-11-19(24-2)20(13-16)25-18-8-3-4-9-18;1-13(2)18-17-12-23(15-6-4-3-5-7-15)20(25)19(17)24(22-18)16-10-8-14(21)9-11-16;1-25-17-5-2-14(10-18(17)26-16-4-3-15(22)11-16)20(12-21)8-6-13(7-9-20)19(23)24;1-23-17-11-10-15(12-18(17)24-16-4-2-3-5-16)13-6-8-14(9-7-13)19(22)21-20;1-25-14-7-21(24)12(4-13(14)27-9-2-3-26-8-9)16(22)19-15-10(17)5-20(23)6-11(15)18/h8-18,25,33H,4-7,19-20H2,1-3H3;10-17,28H,7-9H2,1-6H3;2-9,12-13,18H,10-11H2,1H3,(H,25,26)(H,27,28);4,6-7,10-11,13-14,16,25,28H,3,5,8-9,12,15,17H2,1-2H3,(H,26,27);2-4,7-8,11-13,19-20H,5-6,9-10,14-15H2,1H3;2-5,7,9,11,13-14,16,21H,6,8,10,12H2,1H3,(H,24,25);9-10,13,16,18H,3-8,11-12,14H2,1-2H3;5-7,10-13,18H,3-4,8-9H2,1-2H3;3-11,13H,12H2,1-2H3;2,5,10,13,15-16,22H,3-4,6-9,11H2,1H3,(H,23,24);6-12,16H,2-5,20H2,1H3,(H,21,22);4-7,9H,2-3,8H2,1H3,(H,19,22)/b;;;25-20-;;18-11+;;;;;;/t;;;;;14-,16+,21-;16-,22+;;;13?,15-,16+,20?;;/m.....00..1../s1.
What are the key properties of (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate?
(3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate has a molecular weight of 4640.32 g/mol, XLogP of 51.28, 76 rotatable bonds, 13 hydrogen bond donors, and 57 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxyphenyl]methylidene]-1H-indol-2-one;4-cyano-4-[3-[(1S,3R)-3-hydroxycyclopentyl]oxy-4-methoxyphenyl]cyclohexane-1-carboxylic acid;4-(3-cyclopentyloxy-4-methoxyphenyl)benzohydrazide;1-(3-cyclopentyloxy-4-methoxyphenyl)-1-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-2-pyridin-4-ylethanol;3-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylethyl]-4H-1,2-oxazol-5-one;3-[3-(3-cyclopentyloxy-4-methoxyphenyl)phenyl]-5-methyl-1,2,4-oxadiazole;N-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-5-methoxy-1-oxido-4-(oxolan-3-yloxy)pyridin-1-ium-2-carboxamide;2-[3-(2,3-dihydro-1H-inden-2-yloxy)-4-methoxyphenyl]-3H-benzimidazole-5-carboxylic acid;2-[1-[3,5-di(propan-2-yloxy)phenyl]-3-ethyl-7-methoxyisoquinolin-6-yl]oxyethanol;2-ethyl-2-hydroxy-4-imino-4-[4-methoxy-3-(5-phenylpentoxy)phenyl]butanoic acid;1-(4-fluorophenyl)-5-phenyl-3-propan-2-yl-4H-pyrrolo[3,4-d]pyrazol-6-one;methyl 2-[(1R,3S)-3-cyano-3-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexyl]acetate is sourced from PubChem (CID 159208748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).