[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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate

C253H340N26O31 — CID 158979634

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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(C)CC5)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(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC[C@H]5CO)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C43H59N5O5.C43H58N4O6.C43H58N4O5.C42H56N4O5.C41H55N5O5.C41H54N4O5/c1-29-24-32(10-13-36(29)51-7)43-19-16-42(17-20-43,18-21-43)28-48(37-25-31(14-22-44-37)35-27-52-39(45-35)41(2,3)4)38(49)30-8-11-34(12-9-30)53-40(50)47-23-15-33(26-47)46(5)6;1-7-22-51-34-25-46(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;1-29-14-23-46(24-15-29)40(49)52-34-10-7-31(8-11-34)38(48)47(37-26-32(13-22-44-37)35-27-51-39(45-35)41(3,4)5)28-42-16-19-43(20-17-42,21-18-42)33-9-12-36(50-6)30(2)25-33;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;1-28-22-32(8-11-35(28)50-5)41-17-14-40(15-18-41,16-19-41)27-45(36-23-30(12-20-42-36)31-24-43-46(25-31)39(2,3)4)37(48)29-6-9-34(10-7-29)51-38(49)44-21-13-33(44)26-47;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/h10,13-14,22,24-25,27,30,33-34H,8-9,11-12,15-21,23,26,28H2,1-7H3;10,13-14,21,23-24,27,30,33-34H,7-9,11-12,15-20,22,25-26,28H2,1-6H3;9,12-13,22,25-27,29,31,34H,7-8,10-11,14-21,23-24,28H2,1-6H3;10,13-14,21-23,26,29-30,33H,7-9,11-12,15-20,24-25,27H2,1-6H3;8,11-12,20,22-25,29,33-34,47H,6-7,9-10,13-19,21,26-27H2,1-5H3;9,12-13,20-22,25,27,29,32H,7-8,10-11,14-19,23-24,26H2,1-6H3/t;;;;29?,33-,34?,40?,41?;/m....0./s1
InChIKeyJOVGHDRMTALOKM-LQMKNLAISA-N
MW4241.65 g/mol
LogP51.54
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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 158979634) has the molecular formula C253H340N26O31 and a molecular weight of 4241.65 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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID158979634
Molecular FormulaC253H340N26O31
Molecular Weight4241.65 g/mol
Exact Mass4238.58
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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(C)CC5)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(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC[C@H]5CO)CC4)c4cc(-c5cnn(C(C)(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C43H59N5O5.C43H58N4O6.C43H58N4O5.C42H56N4O5.C41H55N5O5.C41H54N4O5/c1-29-24-32(10-13-36(29)51-7)43-19-16-42(17-20-43,18-21-43)28-48(37-25-31(14-22-44-37)35-27-52-39(45-35)41(2,3)4)38(49)30-8-11-34(12-9-30)53-40(50)47-23-15-33(26-47)46(5)6;1-7-22-51-34-25-46(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;1-29-14-23-46(24-15-29)40(49)52-34-10-7-31(8-11-34)38(48)47(37-26-32(13-22-44-37)35-27-51-39(45-35)41(3,4)5)28-42-16-19-43(20-17-42,21-18-42)33-9-12-36(50-6)30(2)25-33;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;1-28-22-32(8-11-35(28)50-5)41-17-14-40(15-18-41,16-19-41)27-45(36-23-30(12-20-42-36)31-24-43-46(25-31)39(2,3)4)37(48)29-6-9-34(10-7-29)51-38(49)44-21-13-33(44)26-47;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/h10,13-14,22,24-25,27,30,33-34H,8-9,11-12,15-21,23,26,28H2,1-7H3;10,13-14,21,23-24,27,30,33-34H,7-9,11-12,15-20,22,25-26,28H2,1-6H3;9,12-13,22,25-27,29,31,34H,7-8,10-11,14-21,23-24,28H2,1-6H3;10,13-14,21-23,26,29-30,33H,7-9,11-12,15-20,24-25,27H2,1-6H3;8,11-12,20,22-25,29,33-34,47H,6-7,9-10,13-19,21,26-27H2,1-5H3;9,12-13,20-22,25,27,29,32H,7-8,10-11,14-19,23-24,26H2,1-6H3/t;;;;29?,33-,34?,40?,41?;/m....0./s1
InChIKeyJOVGHDRMTALOKM-LQMKNLAISA-N
XLogP51.54
TPSA612.49 Ų
H-Bond Donors1
H-Bond Acceptors45
Rotatable Bonds54
Heavy Atoms310
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004241.65
LogP ≤ 551.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1045

Analyze [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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate with MolForge

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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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate (CID 158979634) 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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(C)C5)CC4)c4cc(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CCC(C)CC5)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(-c5coc(C(C)(C)C)n5)ccn4)(CC2)CC3)cc1C.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC[C@H]5CO)CC4)c4cc(-c5cnn(C(C)(C)C)c5)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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is JOVGHDRMTALOKM-LQMKNLAISA-N. The full InChI is InChI=1S/C43H59N5O5.C43H58N4O6.C43H58N4O5.C42H56N4O5.C41H55N5O5.C41H54N4O5/c1-29-24-32(10-13-36(29)51-7)43-19-16-42(17-20-43,18-21-43)28-48(37-25-31(14-22-44-37)35-27-52-39(45-35)41(2,3)4)38(49)30-8-11-34(12-9-30)53-40(50)47-23-15-33(26-47)46(5)6;1-7-22-51-34-25-46(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;1-29-14-23-46(24-15-29)40(49)52-34-10-7-31(8-11-34)38(48)47(37-26-32(13-22-44-37)35-27-51-39(45-35)41(3,4)5)28-42-16-19-43(20-17-42,21-18-42)33-9-12-36(50-6)30(2)25-33;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;1-28-22-32(8-11-35(28)50-5)41-17-14-40(15-18-41,16-19-41)27-45(36-23-30(12-20-42-36)31-24-43-46(25-31)39(2,3)4)37(48)29-6-9-34(10-7-29)51-38(49)44-21-13-33(44)26-47;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/h10,13-14,22,24-25,27,30,33-34H,8-9,11-12,15-21,23,26,28H2,1-7H3;10,13-14,21,23-24,27,30,33-34H,7-9,11-12,15-20,22,25-26,28H2,1-6H3;9,12-13,22,25-27,29,31,34H,7-8,10-11,14-21,23-24,28H2,1-6H3;10,13-14,21-23,26,29-30,33H,7-9,11-12,15-20,24-25,27H2,1-6H3;8,11-12,20,22-25,29,33-34,47H,6-7,9-10,13-19,21,26-27H2,1-5H3;9,12-13,20-22,25,27,29,32H,7-8,10-11,14-19,23-24,26H2,1-6H3/t;;;;29?,33-,34?,40?,41?;/m....0./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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 4241.65 g/mol, XLogP of 51.54, 54 rotatable bonds, 1 hydrogen bond donors, and 45 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-(dimethylamino)pyrrolidine-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] 4-methylpiperidine-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-(1-tert-butylpyrazol-4-yl)-2-pyridinyl]-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]carbamoyl]cyclohexyl] (2S)-2-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 158979634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).