4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C117H125N13O14 — CID 161055139

About 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 161055139) has the molecular formula C117H125N13O14 and a molecular weight of 1937.36 g/mol. Its IUPAC name is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 161055139
• Molecular Formula: C117H125N13O14
• Molecular Weight: 1937.36 g/mol
• Exact Mass: 1935.95
• IUPAC Name: 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: CCCOc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(C)cc5)CC4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(N4C[C@@H](C)N(Cc5ccccc5)[C@@H](C)C4)c3C2=O)cc1OC.O=C1c2cccc(N3CC4CCC(C3)N4Cc3ccccc3)c2C(=O)N1Cc1ccncc1
• InChI: InChI=1S/C31H35N3O4.C30H33N3O4.C29H31N3O4.C27H26N4O2/c1-4-19-38-27-14-13-23(20-28(27)37-3)21-34-30(35)25-11-8-12-26(29(25)31(34)36)33-17-15-32(16-18-33)22(2)24-9-6-5-7-10-24;1-20-16-31(17-21(2)32(20)18-22-9-6-5-7-10-22)25-12-8-11-24-28(25)30(35)33(29(24)34)19-23-13-14-26(36-3)27(15-23)37-4;1-20-7-9-21(10-8-20)18-30-13-15-31(16-14-30)24-6-4-5-23-27(24)29(34)32(28(23)33)19-22-11-12-25(35-2)26(17-22)36-3;32-26-23-7-4-8-24(25(23)27(33)31(26)16-20-11-13-28-14-12-20)29-17-21-9-10-22(18-29)30(21)15-19-5-2-1-3-6-19/h5-14,20,22H,4,15-19,21H2,1-3H3;5-15,20-21H,16-19H2,1-4H3;4-12,17H,13-16,18-19H2,1-3H3;1-8,11-14,21-22H,9-10,15-18H2/t22-;20-,21+;;/m1.../s1
• InChIKey: UCQMQQWOPVZTOS-UQEZXHEGSA-N
• XLogP: 17.62
• TPSA: 243.71 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.36
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'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-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 161055139) is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is CCCOc1ccc(CN2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(C)cc5)CC4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(N4C[C@@H](C)N(Cc5ccccc5)[C@@H](C)C4)c3C2=O)cc1OC.O=C1c2cccc(N3CC4CCC(C3)N4Cc3ccccc3)c2C(=O)N1Cc1ccncc1.

What is the InChIKey of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is UCQMQQWOPVZTOS-UQEZXHEGSA-N. The full InChI is InChI=1S/C31H35N3O4.C30H33N3O4.C29H31N3O4.C27H26N4O2/c1-4-19-38-27-14-13-23(20-28(27)37-3)21-34-30(35)25-11-8-12-26(29(25)31(34)36)33-17-15-32(16-18-33)22(2)24-9-6-5-7-10-24;1-20-16-31(17-21(2)32(20)18-22-9-6-5-7-10-22)25-12-8-11-24-28(25)30(35)33(29(24)34)19-23-13-14-26(36-3)27(15-23)37-4;1-20-7-9-21(10-8-20)18-30-13-15-31(16-14-30)24-6-4-5-23-27(24)29(34)32(28(23)33)19-22-11-12-25(35-2)26(17-22)36-3;32-26-23-7-4-8-24(25(23)27(33)31(26)16-20-11-13-28-14-12-20)29-17-21-9-10-22(18-29)30(21)15-19-5-2-1-3-6-19/h5-14,20,22H,4,15-19,21H2,1-3H3;5-15,20-21H,16-19H2,1-4H3;4-12,17H,13-16,18-19H2,1-3H3;1-8,11-14,21-22H,9-10,15-18H2/t22-;20-,21+;;/m1.../s1.

What are the key properties of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1937.36 g/mol, XLogP of 17.62, 28 rotatable bonds, 0 hydrogen bond donors, and 23 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-(pyridin-4-ylmethyl)isoindole-1,3-dione;4-[(3R,5S)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]isoindole-1,3-dione;2-[(3-methoxy-4-propoxyphenyl)methyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 161055139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).