4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

C122H131N11O17 — CID 157132899

About 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione

4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (PubChem CID 157132899) has the molecular formula C122H131N11O17 and a molecular weight of 2023.45 g/mol. Its IUPAC name is 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
• PubChem CID: 157132899
• Molecular Formula: C122H131N11O17
• Molecular Weight: 2023.45 g/mol
• Exact Mass: 2021.97
• IUPAC Name: 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione
• SMILES: COc1cc(CN2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc(OC)c1OC.COc1ccc(C(c2ccccc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(C4=CC5CCC(C4)N5Cc4ccccc4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(N4C[C@@H](C)N(C(C)c5ccccc5)[C@@H](C)C4)c3C2=O)cc1OC
• InChI: InChI=1S/C35H35N3O4.C31H35N3O4.C31H30N2O4.C25H31N3O5/c1-24(25-11-6-4-7-12-25)36-19-21-37(22-20-36)29-16-10-15-28-32(29)35(40)38(34(28)39)33(26-13-8-5-9-14-26)27-17-18-30(41-2)31(23-27)42-3;1-20-17-32(18-21(2)34(20)22(3)24-10-7-6-8-11-24)26-13-9-12-25-29(26)31(36)33(30(25)35)19-23-14-15-27(37-4)28(16-23)38-5;1-36-27-14-11-21(15-28(27)37-2)19-33-30(34)26-10-6-9-25(29(26)31(33)35)22-16-23-12-13-24(17-22)32(23)18-20-7-4-3-5-8-20;1-16(2)26-9-11-27(12-10-26)19-8-6-7-18-22(19)25(30)28(24(18)29)15-17-13-20(31-3)23(33-5)21(14-17)32-4/h4-18,23-24,33H,19-22H2,1-3H3;6-16,20-22H,17-19H2,1-5H3;3-11,14-16,23-24H,12-13,17-19H2,1-2H3;6-8,13-14,16H,9-12,15H2,1-5H3/t24-,33?;20-,21+,22?;;/m1.../s1
• InChIKey: AJGYFNWTKDQDMT-VFBITSIFSA-N
• XLogP: 19.49
• TPSA: 255.27 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 29
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2023.45
LogP ≤ 5	19.49
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-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The IUPAC name of 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione (CID 157132899) is 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione.

What is the SMILES notation for 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The canonical SMILES for 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione is COc1cc(CN2C(=O)c3cccc(N4CCN(C(C)C)CC4)c3C2=O)cc(OC)c1OC.COc1ccc(C(c2ccccc2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(C4=CC5CCC(C4)N5Cc4ccccc4)c3C2=O)cc1OC.COc1ccc(CN2C(=O)c3cccc(N4C[C@@H](C)N(C(C)c5ccccc5)[C@@H](C)C4)c3C2=O)cc1OC.

What is the InChIKey of 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

The InChIKey is AJGYFNWTKDQDMT-VFBITSIFSA-N. The full InChI is InChI=1S/C35H35N3O4.C31H35N3O4.C31H30N2O4.C25H31N3O5/c1-24(25-11-6-4-7-12-25)36-19-21-37(22-20-36)29-16-10-15-28-32(29)35(40)38(34(28)39)33(26-13-8-5-9-14-26)27-17-18-30(41-2)31(23-27)42-3;1-20-17-32(18-21(2)34(20)22(3)24-10-7-6-8-11-24)26-13-9-12-25-29(26)31(36)33(30(25)35)19-23-14-15-27(37-4)28(16-23)38-5;1-36-27-14-11-21(15-28(27)37-2)19-33-30(34)26-10-6-9-25(29(26)31(33)35)22-16-23-12-13-24(17-22)32(23)18-20-7-4-3-5-8-20;1-16(2)26-9-11-27(12-10-26)19-8-6-7-18-22(19)25(30)28(24(18)29)15-17-13-20(31-3)23(33-5)21(14-17)32-4/h4-18,23-24,33H,19-22H2,1-3H3;6-16,20-22H,17-19H2,1-5H3;3-11,14-16,23-24H,12-13,17-19H2,1-2H3;6-8,13-14,16H,9-12,15H2,1-5H3/t24-,33?;20-,21+,22?;;/m1.../s1.

What are the key properties of 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione?

4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione has a molecular weight of 2023.45 g/mol, XLogP of 19.49, 29 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)methyl]-4-[(3S,5R)-3,5-dimethyl-4-(1-phenylethyl)piperazin-1-yl]isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;4-(4-propan-2-ylpiperazin-1-yl)-2-[(3,4,5-trimethoxyphenyl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 157132899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).