[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate

C243H326N30O27 — CID 163726865

IUPAC[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate
SMILESC#CC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)C1.CCC(C)(C)NC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.CCCCCNC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.CCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)C1.COCCNC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(OC)C5)CC4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C41H55N5O5.C41H51N5O4.2C41H57N5O4.C40H53N5O5.C39H53N5O5/c1-6-50-35-25-44(26-35)39(48)51-34-10-7-30(8-11-34)38(47)45(37-22-31(13-20-42-37)32-23-43-46(24-32)28(2)3)27-40-14-17-41(18-15-40,19-16-40)33-9-12-36(49-5)29(4)21-33;1-6-30-24-44(25-30)39(48)50-35-10-7-31(8-11-35)38(47)45(37-22-32(13-20-42-37)33-23-43-46(26-33)28(2)3)27-40-14-17-41(18-15-40,19-16-40)34-9-12-36(49-5)29(4)21-34;1-8-39(5,6)44-38(48)50-34-12-9-30(10-13-34)37(47)45(36-24-31(15-22-42-36)32-25-43-46(26-32)28(2)3)27-40-16-19-41(20-17-40,21-18-40)33-11-14-35(49-7)29(4)23-33;1-6-7-8-22-43-39(48)50-35-12-9-31(10-13-35)38(47)45(37-25-32(15-23-42-37)33-26-44-46(27-33)29(2)3)28-40-16-19-41(20-17-40,21-18-40)34-11-14-36(49-5)30(4)24-34;1-27(2)45-23-31(22-42-45)30-12-19-41-36(21-30)44(37(46)29-6-9-33(10-7-29)50-38(47)43-24-34(25-43)48-4)26-39-13-16-40(17-14-39,18-15-39)32-8-11-35(49-5)28(3)20-32;1-27(2)44-25-31(24-42-44)30-12-19-40-35(23-30)43(36(45)29-6-9-33(10-7-29)49-37(46)41-20-21-47-4)26-38-13-16-39(17-14-38,18-15-38)32-8-11-34(48-5)28(3)22-32/h9,12-13,20-24,28,30,34-35H,6-8,10-11,14-19,25-27H2,1-5H3;1,9,12-13,20-23,26,28,30-31,35H,7-8,10-11,14-19,24-25,27H2,2-5H3;11,14-15,22-26,28,30,34H,8-10,12-13,16-21,27H2,1-7H3,(H,44,48);11,14-15,23-27,29,31,35H,6-10,12-13,16-22,28H2,1-5H3,(H,43,48);8,11-12,19-23,27,29,33-34H,6-7,9-10,13-18,24-26H2,1-5H3;8,11-12,19,22-25,27,29,33H,6-7,9-10,13-18,20-21,26H2,1-5H3,(H,41,46)
InChIKeyKWJAFAVFBIUZOP-UHFFFAOYSA-N
MW4099.46 g/mol
LogP48.39
Rot. Bonds66

About [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate

[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate (PubChem CID 163726865) has the molecular formula C243H326N30O27 and a molecular weight of 4099.46 g/mol. Its IUPAC name is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate.

Molecular Properties

Compound Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate
PubChem CID163726865
Molecular FormulaC243H326N30O27
Molecular Weight4099.46 g/mol
Exact Mass4096.51
IUPAC Name[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate
SMILESC#CC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)C1.CCC(C)(C)NC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.CCCCCNC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.CCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)C1.COCCNC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(OC)C5)CC4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C
InChIInChI=1S/C41H55N5O5.C41H51N5O4.2C41H57N5O4.C40H53N5O5.C39H53N5O5/c1-6-50-35-25-44(26-35)39(48)51-34-10-7-30(8-11-34)38(47)45(37-22-31(13-20-42-37)32-23-43-46(24-32)28(2)3)27-40-14-17-41(18-15-40,19-16-40)33-9-12-36(49-5)29(4)21-33;1-6-30-24-44(25-30)39(48)50-35-10-7-31(8-11-35)38(47)45(37-22-32(13-20-42-37)33-23-43-46(26-33)28(2)3)27-40-14-17-41(18-15-40,19-16-40)34-9-12-36(49-5)29(4)21-34;1-8-39(5,6)44-38(48)50-34-12-9-30(10-13-34)37(47)45(36-24-31(15-22-42-36)32-25-43-46(26-32)28(2)3)27-40-16-19-41(20-17-40,21-18-40)33-11-14-35(49-7)29(4)23-33;1-6-7-8-22-43-39(48)50-35-12-9-31(10-13-35)38(47)45(37-25-32(15-23-42-37)33-26-44-46(27-33)29(2)3)28-40-16-19-41(20-17-40,21-18-40)34-11-14-36(49-5)30(4)24-34;1-27(2)45-23-31(22-42-45)30-12-19-41-36(21-30)44(37(46)29-6-9-33(10-7-29)50-38(47)43-24-34(25-43)48-4)26-39-13-16-40(17-14-39,18-15-39)32-8-11-35(49-5)28(3)20-32;1-27(2)44-25-31(24-42-44)30-12-19-40-35(23-30)43(36(45)29-6-9-33(10-7-29)49-37(46)41-20-21-47-4)26-38-13-16-39(17-14-38,18-15-38)32-8-11-34(48-5)28(3)22-32/h9,12-13,20-24,28,30,34-35H,6-8,10-11,14-19,25-27H2,1-5H3;1,9,12-13,20-23,26,28,30-31,35H,7-8,10-11,14-19,24-25,27H2,2-5H3;11,14-15,22-26,28,30,34H,8-10,12-13,16-21,27H2,1-7H3,(H,44,48);11,14-15,23-27,29,31,35H,6-10,12-13,16-22,28H2,1-5H3,(H,43,48);8,11-12,19-23,27,29,33-34H,6-7,9-10,13-18,24-26H2,1-5H3;8,11-12,19,22-25,27,29,33H,6-7,9-10,13-18,20-21,26H2,1-5H3,(H,41,46)
InChIKeyKWJAFAVFBIUZOP-UHFFFAOYSA-N
XLogP48.39
TPSA592.80 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds66
Heavy Atoms300
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004099.46
LogP ≤ 548.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Analyze [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate?
The IUPAC name of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate (CID 163726865) is [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate.
What is the SMILES notation for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate?
The canonical SMILES for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate is C#CC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)C1.CCC(C)(C)NC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.CCCCCNC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.CCOC1CN(C(=O)OC2CCC(C(=O)N(CC34CCC(c5ccc(OC)c(C)c5)(CC3)CC4)c3cc(-c4cnn(C(C)C)c4)ccn3)CC2)C1.COCCNC(=O)OC1CCC(C(=O)N(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cc(-c3cnn(C(C)C)c3)ccn2)CC1.COc1ccc(C23CCC(CN(C(=O)C4CCC(OC(=O)N5CC(OC)C5)CC4)c4cc(-c5cnn(C(C)C)c5)ccn4)(CC2)CC3)cc1C.
What is the InChIKey of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate?
The InChIKey is KWJAFAVFBIUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O5.C41H51N5O4.2C41H57N5O4.C40H53N5O5.C39H53N5O5/c1-6-50-35-25-44(26-35)39(48)51-34-10-7-30(8-11-34)38(47)45(37-22-31(13-20-42-37)32-23-43-46(24-32)28(2)3)27-40-14-17-41(18-15-40,19-16-40)33-9-12-36(49-5)29(4)21-33;1-6-30-24-44(25-30)39(48)50-35-10-7-31(8-11-35)38(47)45(37-22-32(13-20-42-37)33-23-43-46(26-33)28(2)3)27-40-14-17-41(18-15-40,19-16-40)34-9-12-36(49-5)29(4)21-34;1-8-39(5,6)44-38(48)50-34-12-9-30(10-13-34)37(47)45(36-24-31(15-22-42-36)32-25-43-46(26-32)28(2)3)27-40-16-19-41(20-17-40,21-18-40)33-11-14-35(49-7)29(4)23-33;1-6-7-8-22-43-39(48)50-35-12-9-31(10-13-35)38(47)45(37-25-32(15-23-42-37)33-26-44-46(27-33)29(2)3)28-40-16-19-41(20-17-40,21-18-40)34-11-14-36(49-5)30(4)24-34;1-27(2)45-23-31(22-42-45)30-12-19-41-36(21-30)44(37(46)29-6-9-33(10-7-29)50-38(47)43-24-34(25-43)48-4)26-39-13-16-40(17-14-39,18-15-39)32-8-11-35(49-5)28(3)20-32;1-27(2)44-25-31(24-42-44)30-12-19-40-35(23-30)43(36(45)29-6-9-33(10-7-29)49-37(46)41-20-21-47-4)26-38-13-16-39(17-14-38,18-15-38)32-8-11-34(48-5)28(3)22-32/h9,12-13,20-24,28,30,34-35H,6-8,10-11,14-19,25-27H2,1-5H3;1,9,12-13,20-23,26,28,30-31,35H,7-8,10-11,14-19,24-25,27H2,2-5H3;11,14-15,22-26,28,30,34H,8-10,12-13,16-21,27H2,1-7H3,(H,44,48);11,14-15,23-27,29,31,35H,6-10,12-13,16-22,28H2,1-5H3,(H,43,48);8,11-12,19-23,27,29,33-34H,6-7,9-10,13-18,24-26H2,1-5H3;8,11-12,19,22-25,27,29,33H,6-7,9-10,13-18,20-21,26H2,1-5H3,(H,41,46).
What are the key properties of [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate?
[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate has a molecular weight of 4099.46 g/mol, XLogP of 48.39, 66 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-ethynylazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] 3-methoxyazetidine-1-carboxylate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methoxyethyl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-(2-methylbutan-2-yl)carbamate;[4-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl-[4-(1-propan-2-ylpyrazol-4-yl)-2-pyridinyl]carbamoyl]cyclohexyl] N-pentylcarbamate is sourced from PubChem (CID 163726865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).