[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate
C212H285N21O23S3 — CID 157436381
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate
SMILESCCCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)C1.CC[C@@H]1CCN1C(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnc(C(C)(C)C)s3)ccn2)CC1.CC[C@@H]1CCN1C(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3coc(C(C)(C)C)n3)ccn2)CC1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(N(C)C)C5)CC4)c4cc(-c5cnc(C(C)(C)C)s5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C43H59N5O4S.C43H58N4O5S.2C42H56N4O5.C42H56N4O4S/c1-29-24-32(10-13-35(29)51-7)43-19-16-42(17-20-43,18-21-43)28-48(37-25-31(14-22-44-37)36-26-45-39(53-36)41(2,3)4)38(49)30-8-11-34(12-9-30)52-40(50)47-23-15-33(27-47)46(5)6;1-7-22-51-34-26-46(27-34)40(49)52-33-11-8-30(9-12-33)38(48)47(37-24-31(14-21-44-37)36-25-45-39(53-36)41(3,4)5)28-42-15-18-43(19-16-42,20-17-42)32-10-13-35(50-6)29(2)23-32;1-28-22-31(10-13-34(28)49-7)42-18-15-41(16-19-42,17-20-42)27-46(35-23-30(14-21-43-35)33-24-50-37(44-33)39(2,3)4)36(47)29-8-11-32(12-9-29)51-38(48)45-25-40(5,6)26-45;1-7-32-15-23-45(32)39(48)51-33-11-8-29(9-12-33)37(47)46(36-25-30(14-22-43-36)34-26-50-38(44-34)40(3,4)5)27-41-16-19-42(20-17-41,21-18-41)31-10-13-35(49-6)28(2)24-31;1-7-32-15-23-45(32)39(48)50-33-11-8-29(9-12-33)37(47)46(36-25-30(14-22-43-36)35-26-44-38(51-35)40(3,4)5)27-41-16-19-42(20-17-41,21-18-41)31-10-13-34(49-6)28(2)24-31/h10,13-14,22,24-26,30,33-34H,8-9,11-12,15-21,23,27-28H2,1-7H3;10,13-14,21,23-25,30,33-34H,7-9,11-12,15-20,22,26-28H2,1-6H3;10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3;2*10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3/t;;;2*29?,32-,33?,41?,42?/m...11/s1
InChIKeyBRDPVUSVUGICBM-ZSSNDKGTSA-N
MW3591.94 g/mol
LogP45.82
Rot. Bonds46
About [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate
[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate (PubChem CID 157436381) has the molecular formula C212H285N21O23S3 and a molecular weight of 3591.94 g/mol. Its IUPAC name is [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate.
Molecular Properties
| Compound Name | [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate |
|---|---|
| PubChem CID | 157436381 |
| Molecular Formula | C212H285N21O23S3 |
| Molecular Weight | 3591.94 g/mol |
| Exact Mass | 3589.09 |
| IUPAC Name | [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate |
| SMILES | CCCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)C1.CC[C@@H]1CCN1C(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnc(C(C)(C)C)s3)ccn2)CC1.CC[C@@H]1CCN1C(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3coc(C(C)(C)C)n3)ccn2)CC1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(N(C)C)C5)CC4)c4cc(-c5cnc(C(C)(C)C)s5)ccn4)(CC2)CC3)cc1C |
| InChI | InChI=1S/C43H59N5O4S.C43H58N4O5S.2C42H56N4O5.C42H56N4O4S/c1-29-24-32(10-13-35(29)51-7)43-19-16-42(17-20-43,18-21-43)28-48(37-25-31(14-22-44-37)36-26-45-39(53-36)41(2,3)4)38(49)30-8-11-34(12-9-30)52-40(50)47-23-15-33(27-47)46(5)6;1-7-22-51-34-26-46(27-34)40(49)52-33-11-8-30(9-12-33)38(48)47(37-24-31(14-21-44-37)36-25-45-39(53-36)41(3,4)5)28-42-15-18-43(19-16-42,20-17-42)32-10-13-35(50-6)29(2)23-32;1-28-22-31(10-13-34(28)49-7)42-18-15-41(16-19-42,17-20-42)27-46(35-23-30(14-21-43-35)33-24-50-37(44-33)39(2,3)4)36(47)29-8-11-32(12-9-29)51-38(48)45-25-40(5,6)26-45;1-7-32-15-23-45(32)39(48)51-33-11-8-29(9-12-33)37(47)46(36-25-30(14-22-43-36)34-26-50-38(44-34)40(3,4)5)27-41-16-19-42(20-17-41,21-18-41)31-10-13-35(49-6)28(2)24-31;1-7-32-15-23-45(32)39(48)50-33-11-8-29(9-12-33)37(47)46(36-25-30(14-22-43-36)35-26-44-38(51-35)40(3,4)5)27-41-16-19-42(20-17-41,21-18-41)31-10-13-34(49-6)28(2)24-31/h10,13-14,22,24-26,30,33-34H,8-9,11-12,15-21,23,27-28H2,1-7H3;10,13-14,21,23-25,30,33-34H,7-9,11-12,15-20,22,26-28H2,1-6H3;10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3;2*10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3/t;;;2*29?,32-,33?,41?,42?/m...11/s1 |
| InChIKey | BRDPVUSVUGICBM-ZSSNDKGTSA-N |
| XLogP | 45.82 |
| TPSA | 463.05 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 46 |
| Heavy Atoms | 259 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3591.94 |
| LogP ≤ 5 | 45.82 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 37 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate?
The IUPAC name of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate (CID 157436381) is [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate.
What is the SMILES notation for [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate?
The canonical SMILES for [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate is CCCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnc(C(C)(C)C)s4)ccn3)CC2)C1.CC[C@@H]1CCN1C(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnc(C(C)(C)C)s3)ccn2)CC1.CC[C@@H]1CCN1C(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3coc(C(C)(C)C)n3)ccn2)CC1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(N(C)C)C5)CC4)c4cc(-c5cnc(C(C)(C)C)s5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate?
The InChIKey is BRDPVUSVUGICBM-ZSSNDKGTSA-N. The full InChI is InChI=1S/C43H59N5O4S.C43H58N4O5S.2C42H56N4O5.C42H56N4O4S/c1-29-24-32(10-13-35(29)51-7)43-19-16-42(17-20-43,18-21-43)28-48(37-25-31(14-22-44-37)36-26-45-39(53-36)41(2,3)4)38(49)30-8-11-34(12-9-30)52-40(50)47-23-15-33(27-47)46(5)6;1-7-22-51-34-26-46(27-34)40(49)52-33-11-8-30(9-12-33)38(48)47(37-24-31(14-21-44-37)36-25-45-39(53-36)41(3,4)5)28-42-15-18-43(19-16-42,20-17-42)32-10-13-35(50-6)29(2)23-32;1-28-22-31(10-13-34(28)49-7)42-18-15-41(16-19-42,17-20-42)27-46(35-23-30(14-21-43-35)33-24-50-37(44-33)39(2,3)4)36(47)29-8-11-32(12-9-29)51-38(48)45-25-40(5,6)26-45;1-7-32-15-23-45(32)39(48)51-33-11-8-29(9-12-33)37(47)46(36-25-30(14-22-43-36)34-26-50-38(44-34)40(3,4)5)27-41-16-19-42(20-17-41,21-18-41)31-10-13-35(49-6)28(2)24-31;1-7-32-15-23-45(32)39(48)50-33-11-8-29(9-12-33)37(47)46(36-25-30(14-22-43-36)35-26-44-38(51-35)40(3,4)5)27-41-16-19-42(20-17-41,21-18-41)31-10-13-34(49-6)28(2)24-31/h10,13-14,22,24-26,30,33-34H,8-9,11-12,15-21,23,27-28H2,1-7H3;10,13-14,21,23-25,30,33-34H,7-9,11-12,15-20,22,26-28H2,1-6H3;10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3;2*10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3/t;;;2*29?,32-,33?,41?,42?/m...11/s1.
What are the key properties of [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate?
[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate has a molecular weight of 3591.94 g/mol, XLogP of 45.82, 46 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3,3-dimethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-(dimethylamino)pyrrolidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2R)-2-ethylazetidine-1-carboxylate;[4-[[4-(2-tert-butyl-1,3-thiazol-5-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-propoxyazetidine-1-carboxylate is sourced from PubChem (CID 157436381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157436381 — identifiers, structure, computed properties (public domain)
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