4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

C115H125N13O17S — CID 159114735

About 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 159114735) has the molecular formula C115H125N13O17S and a molecular weight of 1993.41 g/mol. Its IUPAC name is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
• PubChem CID: 159114735
• Molecular Formula: C115H125N13O17S
• Molecular Weight: 1993.41 g/mol
• Exact Mass: 1991.90
• IUPAC Name: 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
• SMILES: COc1cc(CN2C(=O)c3cccc(N4CCN(CC(C)C)CC4)c3C2=O)cc(OC)c1OC.COc1ccc(CN2C(=O)c3c(/C=C/S(C)(=O)=O)ccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1cccc(CN2C(=O)c3cccc(N4CC5CCC(C4)N5Cc4ccccc4)c3C2=O)c1OC.O=C1c2cccc(N3CC4CCC(C3)N4Cc3ccccc3)c2C(=O)N1Cc1ccccn1
• InChI: InChI=1S/C32H35N3O6S.C30H31N3O4.C27H26N4O2.C26H33N3O5/c1-22(24-8-6-5-7-9-24)33-15-17-34(18-16-33)26-12-11-25(14-19-42(4,38)39)29-30(26)32(37)35(31(29)36)21-23-10-13-27(40-2)28(20-23)41-3;1-36-26-13-6-10-21(28(26)37-2)17-33-29(34)24-11-7-12-25(27(24)30(33)35)31-18-22-14-15-23(19-31)32(22)16-20-8-4-3-5-9-20;32-26-23-10-6-11-24(25(23)27(33)31(26)16-20-9-4-5-14-28-20)29-17-21-12-13-22(18-29)30(21)15-19-7-2-1-3-8-19;1-17(2)15-27-9-11-28(12-10-27)20-8-6-7-19-23(20)26(31)29(25(19)30)16-18-13-21(32-3)24(34-5)22(14-18)33-4/h5-14,19-20,22H,15-18,21H2,1-4H3;3-13,22-23H,14-19H2,1-2H3;1-11,14,21-22H,12-13,15-18H2;6-8,13-14,17H,9-12,15-16H2,1-5H3/b19-14+;;;/t22-;;;/m1.../s1
• InChIKey: KEYAQATUPSPHPU-JQGFHAPPSA-N
• XLogP: 15.77
• TPSA: 287.08 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1993.41
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (CID 159114735) is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione.

What is the SMILES notation for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The canonical SMILES for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione is COc1cc(CN2C(=O)c3cccc(N4CCN(CC(C)C)CC4)c3C2=O)cc(OC)c1OC.COc1ccc(CN2C(=O)c3c(/C=C/S(C)(=O)=O)ccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1cccc(CN2C(=O)c3cccc(N4CC5CCC(C4)N5Cc4ccccc4)c3C2=O)c1OC.O=C1c2cccc(N3CC4CCC(C3)N4Cc3ccccc3)c2C(=O)N1Cc1ccccn1.

What is the InChIKey of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The InChIKey is KEYAQATUPSPHPU-JQGFHAPPSA-N. The full InChI is InChI=1S/C32H35N3O6S.C30H31N3O4.C27H26N4O2.C26H33N3O5/c1-22(24-8-6-5-7-9-24)33-15-17-34(18-16-33)26-12-11-25(14-19-42(4,38)39)29-30(26)32(37)35(31(29)36)21-23-10-13-27(40-2)28(20-23)41-3;1-36-26-13-6-10-21(28(26)37-2)17-33-29(34)24-11-7-12-25(27(24)30(33)35)31-18-22-14-15-23(19-31)32(22)16-20-8-4-3-5-9-20;32-26-23-10-6-11-24(25(23)27(33)31(26)16-20-9-4-5-14-28-20)29-17-21-12-13-22(18-29)30(21)15-19-7-2-1-3-8-19;1-17(2)15-27-9-11-28(12-10-27)20-8-6-7-19-23(20)26(31)29(25(19)30)16-18-13-21(32-3)24(34-5)22(14-18)33-4/h5-14,19-20,22H,15-18,21H2,1-4H3;3-13,22-23H,14-19H2,1-2H3;1-11,14,21-22H,12-13,15-18H2;6-8,13-14,17H,9-12,15-16H2,1-5H3/b19-14+;;;/t22-;;;/m1.../s1.

What are the key properties of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 1993.41 g/mol, XLogP of 15.77, 29 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(E)-2-methylsulfonylethenyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 159114735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).