4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

C107H113ClN14O14 — CID 160827615

About 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 160827615) has the molecular formula C107H113ClN14O14 and a molecular weight of 1854.62 g/mol. Its IUPAC name is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
• PubChem CID: 160827615
• Molecular Formula: C107H113ClN14O14
• Molecular Weight: 1854.62 g/mol
• Exact Mass: 1852.82
• IUPAC Name: 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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.COc1cc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)ccn1.COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3C2=O)cc1OC.O=C1c2cccc(N3CC4CCC(C3)N4Cc3ccccc3)c2C(=O)N1Cc1ccccn1
• InChI: InChI=1S/C28H28ClN3O4.C27H26N4O2.C26H26N4O3.C26H33N3O5/c1-35-24-11-8-20(16-25(24)36-2)18-32-27(33)22-4-3-5-23(26(22)28(32)34)31-14-12-30(13-15-31)17-19-6-9-21(29)10-7-19;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;1-33-23-16-20(10-11-27-23)18-30-25(31)21-8-5-9-22(24(21)26(30)32)29-14-12-28(13-15-29)17-19-6-3-2-4-7-19;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/h3-11,16H,12-15,17-18H2,1-2H3;1-11,14,21-22H,12-13,15-18H2;2-11,16H,12-15,17-18H2,1H3;6-8,13-14,17H,9-12,15-16H2,1-5H3
• InChIKey: SGJTVMFLWSUVIB-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 256.60 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1854.62
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (CID 160827615) is 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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.COc1cc(CN2C(=O)c3cccc(N4CCN(Cc5ccccc5)CC4)c3C2=O)ccn1.COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5ccc(Cl)cc5)CC4)c3C2=O)cc1OC.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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-[4-(2-methylpropyl)piperazin-1-yl]-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The InChIKey is SGJTVMFLWSUVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN3O4.C27H26N4O2.C26H26N4O3.C26H33N3O5/c1-35-24-11-8-20(16-25(24)36-2)18-32-27(33)22-4-3-5-23(26(22)28(32)34)31-14-12-30(13-15-31)17-19-6-9-21(29)10-7-19;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;1-33-23-16-20(10-11-27-23)18-30-25(31)21-8-5-9-22(24(21)26(30)32)29-14-12-28(13-15-29)17-19-6-3-2-4-7-19;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/h3-11,16H,12-15,17-18H2,1-2H3;1-11,14,21-22H,12-13,15-18H2;2-11,16H,12-15,17-18H2,1H3;6-8,13-14,17H,9-12,15-16H2,1-5H3.

What are the key properties of 4-(8-benzyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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-(pyridin-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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 1854.62 g/mol, XLogP of 14.70, 26 rotatable bonds, 0 hydrogen bond donors, and 24 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-2-ylmethyl)isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-[(2-methoxy-4-pyridinyl)methyl]isoindole-1,3-dione;4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[(3,4-dimethoxyphenyl)methyl]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 160827615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).