[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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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
C252H336N24O30S — CID 163586386
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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
SMILESCCC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4coc(C(C)(C)C)n4)ccn3)CC2)C1.CCCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4coc(C(C)(C)C)n4)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)N5CC(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C43H58N4O6.3C42H56N4O5.C42H56N4O4S.C41H54N4O5/c1-7-22-51-34-25-46(26-34)40(49)53-33-11-8-30(9-12-33)38(48)47(37-24-31(14-21-44-37)35-27-52-39(45-35)41(3,4)5)28-42-15-18-43(19-16-42,20-17-42)32-10-13-36(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;1-7-29-24-45(25-29)39(48)51-33-11-8-30(9-12-33)37(47)46(36-23-31(14-21-43-36)34-26-50-38(44-34)40(3,4)5)27-41-15-18-42(19-16-41,20-17-41)32-10-13-35(49-6)28(2)22-32;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;1-27-23-44(24-27)38(47)50-32-10-7-29(8-11-32)36(46)45(35-22-30(13-20-42-35)33-25-49-37(43-33)39(3,4)5)26-40-14-17-41(18-15-40,19-16-40)31-9-12-34(48-6)28(2)21-31/h10,13-14,21,23-24,27,30,33-34H,7-9,11-12,15-20,22,25-26,28H2,1-6H3;10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3;10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3;10,13-14,21-23,26,29-30,33H,7-9,11-12,15-20,24-25,27H2,1-6H3;10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3;9,12-13,20-22,25,27,29,32H,7-8,10-11,14-19,23-24,26H2,1-6H3/t;;29?,32-,33?,41?,42?;;29?,32-,33?,41?,42?;/m..1.1./s1
InChIKeyGLVHDADTQMAFEP-FMHKQBHLSA-N
MW4213.66 g/mol
LogP54.21
Rot. Bonds54
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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-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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 (PubChem CID 163586386) has the molecular formula C252H336N24O30S and a molecular weight of 4213.66 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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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.
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 |
|---|---|
| PubChem CID | 163586386 |
| Molecular Formula | C252H336N24O30S |
| Molecular Weight | 4213.66 g/mol |
| Exact Mass | 4210.52 |
| 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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 |
| SMILES | CCC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4coc(C(C)(C)C)n4)ccn3)CC2)C1.CCCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4coc(C(C)(C)C)n4)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)N5CC(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C |
| InChI | InChI=1S/C43H58N4O6.3C42H56N4O5.C42H56N4O4S.C41H54N4O5/c1-7-22-51-34-25-46(26-34)40(49)53-33-11-8-30(9-12-33)38(48)47(37-24-31(14-21-44-37)35-27-52-39(45-35)41(3,4)5)28-42-15-18-43(19-16-42,20-17-42)32-10-13-36(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;1-7-29-24-45(25-29)39(48)51-33-11-8-30(9-12-33)37(47)46(36-23-31(14-21-43-36)34-26-50-38(44-34)40(3,4)5)27-41-15-18-42(19-16-41,20-17-41)32-10-13-35(49-6)28(2)22-32;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;1-27-23-44(24-27)38(47)50-32-10-7-29(8-11-32)36(46)45(35-22-30(13-20-42-35)33-25-49-37(43-33)39(3,4)5)26-40-14-17-41(18-15-40,19-16-40)31-9-12-34(48-6)28(2)21-31/h10,13-14,21,23-24,27,30,33-34H,7-9,11-12,15-20,22,25-26,28H2,1-6H3;10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3;10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3;10,13-14,21-23,26,29-30,33H,7-9,11-12,15-20,24-25,27H2,1-6H3;10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3;9,12-13,20-22,25,27,29,32H,7-8,10-11,14-19,23-24,26H2,1-6H3/t;;29?,32-,33?,41?,42?;;29?,32-,33?,41?,42?;/m..1.1./s1 |
| InChIKey | GLVHDADTQMAFEP-FMHKQBHLSA-N |
| XLogP | 54.21 |
| TPSA | 584.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 307 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4213.66 |
| LogP ≤ 5 | 54.21 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 43 |
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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?
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 (CID 163586386) 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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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.
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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?
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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 is CCC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4coc(C(C)(C)C)n4)ccn3)CC2)C1.CCCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4coc(C(C)(C)C)n4)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)N5CC(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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?
The InChIKey is GLVHDADTQMAFEP-FMHKQBHLSA-N. The full InChI is InChI=1S/C43H58N4O6.3C42H56N4O5.C42H56N4O4S.C41H54N4O5/c1-7-22-51-34-25-46(26-34)40(49)53-33-11-8-30(9-12-33)38(48)47(37-24-31(14-21-44-37)35-27-52-39(45-35)41(3,4)5)28-42-15-18-43(19-16-42,20-17-42)32-10-13-36(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;1-7-29-24-45(25-29)39(48)51-33-11-8-30(9-12-33)37(47)46(36-23-31(14-21-43-36)34-26-50-38(44-34)40(3,4)5)27-41-15-18-42(19-16-41,20-17-41)32-10-13-35(49-6)28(2)22-32;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;1-27-23-44(24-27)38(47)50-32-10-7-29(8-11-32)36(46)45(35-22-30(13-20-42-35)33-25-49-37(43-33)39(3,4)5)26-40-14-17-41(18-15-40,19-16-40)31-9-12-34(48-6)28(2)21-31/h10,13-14,21,23-24,27,30,33-34H,7-9,11-12,15-20,22,25-26,28H2,1-6H3;10,13-14,21-24,29,32H,8-9,11-12,15-20,25-27H2,1-7H3;10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3;10,13-14,21-23,26,29-30,33H,7-9,11-12,15-20,24-25,27H2,1-6H3;10,13-14,22,24-26,29,32-33H,7-9,11-12,15-21,23,27H2,1-6H3;9,12-13,20-22,25,27,29,32H,7-8,10-11,14-19,23-24,26H2,1-6H3/t;;29?,32-,33?,41?,42?;;29?,32-,33?,41?,42?;/m..1.1./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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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-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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 has a molecular weight of 4213.66 g/mol, XLogP of 54.21, 54 rotatable bonds, 0 hydrogen bond donors, and 43 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-oxazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] 3-ethylazetidine-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-methylazetidine-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-propoxyazetidine-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 is sourced from PubChem (CID 163586386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 163586386 — identifiers, structure, computed properties (public domain)
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