[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate

C177H220N10O16 — CID 158364450

About [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate (PubChem CID 158364450) has the molecular formula C177H220N10O16 and a molecular weight of 2743.76 g/mol. Its IUPAC name is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate
• PubChem CID: 158364450
• Molecular Formula: C177H220N10O16
• Molecular Weight: 2743.76 g/mol
• Exact Mass: 2741.67
• IUPAC Name: [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate
• SMILES: C=C[C@@H]1CN2CCC1CC2[C@H](OC(=O)C1CCC(CCC)CC1)c1ccnc2ccccc12.C=C[C@@H]1CN2CCC1CC2[C@H](OC(=O)c1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1)c1ccnc2ccccc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C1CCC(CCC)CC1)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OCCCCCC)cc1)c1ccnc2ccc(OC)cc12
• InChI: InChI=1S/C43H52N2O4.C42H50N2O3.C33H40N2O4.C30H40N2O3.C29H38N2O2/c1-4-6-7-8-9-10-11-12-27-48-36-19-17-33(18-20-36)32-13-15-34(16-14-32)43(46)49-42(41-28-35-24-26-45(41)30-31(35)5-2)38-23-25-44-40-22-21-37(47-3)29-39(38)40;1-3-5-6-7-8-9-10-13-28-46-36-22-20-33(21-23-36)32-16-18-34(19-17-32)42(45)47-41(38-24-26-43-39-15-12-11-14-37(38)39)40-29-35-25-27-44(40)30-31(35)4-2;1-4-6-7-8-19-38-26-11-9-24(10-12-26)33(36)39-32(31-20-25-16-18-35(31)22-23(25)5-2)28-15-17-34-30-14-13-27(37-3)21-29(28)30;1-4-6-20-7-9-22(10-8-20)30(33)35-29(28-17-23-14-16-32(28)19-21(23)5-2)25-13-15-31-27-12-11-24(34-3)18-26(25)27;1-3-7-20-10-12-22(13-11-20)29(32)33-28(25-14-16-30-26-9-6-5-8-24(25)26)27-18-23-15-17-31(27)19-21(23)4-2/h5,13-23,25,29,31,35,41-42H,2,4,6-12,24,26-28,30H2,1,3H3;4,11-12,14-24,26,31,35,40-41H,2-3,5-10,13,25,27-30H2,1H3;5,9-15,17,21,23,25,31-32H,2,4,6-8,16,18-20,22H2,1,3H3;5,11-13,15,18,20-23,28-29H,2,4,6-10,14,16-17,19H2,1,3H3;4-6,8-9,14,16,20-23,27-28H,2-3,7,10-13,15,17-19H2,1H3/t31-,35-,41-,42+;31-,35?,40?,41-;23-,25-,31-,32+;20?,21-,22?,23-,28-,29+;20?,21-,22?,23?,27?,28-/m01001/s1
• InChIKey: GTVXWEUFTPPBFX-JDXHDXSLSA-N
• XLogP: 40.09
• TPSA: 267.53 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 60
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2743.76
LogP ≤ 5	40.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate?

The IUPAC name of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate (CID 158364450) is [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate.

What is the SMILES notation for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate?

The canonical SMILES for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate is C=C[C@@H]1CN2CCC1CC2[C@H](OC(=O)C1CCC(CCC)CC1)c1ccnc2ccccc12.C=C[C@@H]1CN2CCC1CC2[C@H](OC(=O)c1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1)c1ccnc2ccccc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)C1CCC(CCC)CC1)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(-c2ccc(OCCCCCCCCCC)cc2)cc1)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccc(OCCCCCC)cc1)c1ccnc2ccc(OC)cc12.

What is the InChIKey of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate?

The InChIKey is GTVXWEUFTPPBFX-JDXHDXSLSA-N. The full InChI is InChI=1S/C43H52N2O4.C42H50N2O3.C33H40N2O4.C30H40N2O3.C29H38N2O2/c1-4-6-7-8-9-10-11-12-27-48-36-19-17-33(18-20-36)32-13-15-34(16-14-32)43(46)49-42(41-28-35-24-26-45(41)30-31(35)5-2)38-23-25-44-40-22-21-37(47-3)29-39(38)40;1-3-5-6-7-8-9-10-13-28-46-36-22-20-33(21-23-36)32-16-18-34(19-17-32)42(45)47-41(38-24-26-43-39-15-12-11-14-37(38)39)40-29-35-25-27-44(40)30-31(35)4-2;1-4-6-7-8-19-38-26-11-9-24(10-12-26)33(36)39-32(31-20-25-16-18-35(31)22-23(25)5-2)28-15-17-34-30-14-13-27(37-3)21-29(28)30;1-4-6-20-7-9-22(10-8-20)30(33)35-29(28-17-23-14-16-32(28)19-21(23)5-2)25-13-15-31-27-12-11-24(34-3)18-26(25)27;1-3-7-20-10-12-22(13-11-20)29(32)33-28(25-14-16-30-26-9-6-5-8-24(25)26)27-18-23-15-17-31(27)19-21(23)4-2/h5,13-23,25,29,31,35,41-42H,2,4,6-12,24,26-28,30H2,1,3H3;4,11-12,14-24,26,31,35,40-41H,2-3,5-10,13,25,27-30H2,1H3;5,9-15,17,21,23,25,31-32H,2,4,6-8,16,18-20,22H2,1,3H3;5,11-13,15,18,20-23,28-29H,2,4,6-10,14,16-17,19H2,1,3H3;4-6,8-9,14,16,20-23,27-28H,2-3,7,10-13,15,17-19H2,1H3/t31-,35-,41-,42+;31-,35?,40?,41-;23-,25-,31-,32+;20?,21-,22?,23-,28-,29+;20?,21-,22?,23?,27?,28-/m01001/s1.

What are the key properties of [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate?

[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate has a molecular weight of 2743.76 g/mol, XLogP of 40.09, 60 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hexoxybenzoate;[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-propylcyclohexane-1-carboxylate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-(4-decoxyphenyl)benzoate;[(R)-[(5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 158364450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).