4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C117H119N13O14 — CID 158062331

IUPAC4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(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(NCCNCc4ccccc4)c3C2=O)cc1OC.O=C1c2cccc(N3CCN(Cc4ccccc4)CC3)c2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C35H35N3O4.C31H30N2O4.C26H27N3O4.C25H27N5O2/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;1-36-27-14-11-21(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;1-32-22-12-11-19(15-23(22)33-2)17-29-25(30)20-9-6-10-21(24(20)26(29)31)28-14-13-27-16-18-7-4-3-5-8-18;31-24-21-8-4-9-22(23(21)25(32)30(24)12-5-11-28-13-10-26-19-28)29-16-14-27(15-17-29)18-20-6-2-1-3-7-20/h4-18,23-24,33H,19-22H2,1-3H3;3-11,14-16,23-24H,12-13,17-19H2,1-2H3;3-12,15,27-28H,13-14,16-17H2,1-2H3;1-4,6-10,13,19H,5,11-12,14-18H2/t24-,33?;;;/m1.../s1
InChIKeyFKUKXIKQUFEPHQ-MHNURGSNSA-N
MW1931.32 g/mol
LogP17.89
Rot. Bonds32

About 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 158062331) has the molecular formula C117H119N13O14 and a molecular weight of 1931.32 g/mol. Its IUPAC name is 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID158062331
Molecular FormulaC117H119N13O14
Molecular Weight1931.32 g/mol
Exact Mass1929.90
IUPAC Name4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(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(NCCNCc4ccccc4)c3C2=O)cc1OC.O=C1c2cccc(N3CCN(Cc4ccccc4)CC3)c2C(=O)N1CCCn1ccnc1
InChIInChI=1S/C35H35N3O4.C31H30N2O4.C26H27N3O4.C25H27N5O2/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;1-36-27-14-11-21(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;1-32-22-12-11-19(15-23(22)33-2)17-29-25(30)20-9-6-10-21(24(20)26(29)31)28-14-13-27-16-18-7-4-3-5-8-18;31-24-21-8-4-9-22(23(21)25(32)30(24)12-5-11-28-13-10-26-19-28)29-16-14-27(15-17-29)18-20-6-2-1-3-7-20/h4-18,23-24,33H,19-22H2,1-3H3;3-11,14-16,23-24H,12-13,17-19H2,1-2H3;3-12,15,27-28H,13-14,16-17H2,1-2H3;1-4,6-10,13,19H,5,11-12,14-18H2/t24-,33?;;;/m1.../s1
InChIKeyFKUKXIKQUFEPHQ-MHNURGSNSA-N
XLogP17.89
TPSA262.98 Ų
H-Bond Donors2
H-Bond Acceptors23
Rotatable Bonds32
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001931.32
LogP ≤ 517.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

N-((R)-4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butyl)-1,2-dimethyl-1H-imidazole-4-sulfonamide
CID 44597068
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1-methylimidazole-4-sulfonamide
CID 23627952
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
CID 25124732
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide
CID 25124733
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
CID 25124735
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128055
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128056
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128367
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 25128370
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]propyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295879
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide
CID 58295904
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
CID 58295908

Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 158062331) is 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is 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(NCCNCc4ccccc4)c3C2=O)cc1OC.O=C1c2cccc(N3CCN(Cc4ccccc4)CC3)c2C(=O)N1CCCn1ccnc1.
What is the InChIKey of 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is FKUKXIKQUFEPHQ-MHNURGSNSA-N. The full InChI is InChI=1S/C35H35N3O4.C31H30N2O4.C26H27N3O4.C25H27N5O2/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;1-36-27-14-11-21(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;1-32-22-12-11-19(15-23(22)33-2)17-29-25(30)20-9-6-10-21(24(20)26(29)31)28-14-13-27-16-18-7-4-3-5-8-18;31-24-21-8-4-9-22(23(21)25(32)30(24)12-5-11-28-13-10-26-19-28)29-16-14-27(15-17-29)18-20-6-2-1-3-7-20/h4-18,23-24,33H,19-22H2,1-3H3;3-11,14-16,23-24H,12-13,17-19H2,1-2H3;3-12,15,27-28H,13-14,16-17H2,1-2H3;1-4,6-10,13,19H,5,11-12,14-18H2/t24-,33?;;;/m1.../s1.
What are the key properties of 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1931.32 g/mol, XLogP of 17.89, 32 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)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;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 158062331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).