2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C101H124N14O11S2 — CID 159283248

About 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 159283248) has the molecular formula C101H124N14O11S2 and a molecular weight of 1774.32 g/mol. Its IUPAC name is 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 159283248
• Molecular Formula: C101H124N14O11S2
• Molecular Weight: 1774.32 g/mol
• Exact Mass: 1772.90
• IUPAC Name: 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN(C(CC2CCN(S(=O)(=O)c4cccs4)CC2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2cccc(NCc4ccccc4)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCc1ccnc(NCCC[C@H](c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)n1
• InChI: InChI=1S/C36H40N4O3.C33H42N4O5S2.C32H42N6O3/c1-4-38-18-20-39(21-19-38)32-15-9-14-30-31(32)25-40(36(30)41)35(28-16-17-33(42-2)34(23-28)43-3)27-12-8-13-29(22-27)37-24-26-10-6-5-7-11-26;1-4-34-16-18-35(19-17-34)28-8-5-7-26-27(28)23-37(33(26)38)29(25-10-11-30(41-2)31(22-25)42-3)21-24-12-14-36(15-13-24)44(39,40)32-9-6-20-43-32;1-5-24-14-16-34-32(35-24)33-15-8-11-27(23-12-13-29(40-3)30(21-23)41-4)38-22-26-25(31(38)39)9-7-10-28(26)37-19-17-36(6-2)18-20-37/h5-17,22-23,35,37H,4,18-21,24-25H2,1-3H3;5-11,20,22,24,29H,4,12-19,21,23H2,1-3H3;7,9-10,12-14,16,21,27H,5-6,8,11,15,17-20,22H2,1-4H3,(H,33,34,35)/t;;27-/m..1/s1
• InChIKey: KZELYIGHOIXJRF-FCXOOKIFSA-N
• XLogP: 16.09
• TPSA: 222.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1774.32
LogP ≤ 5	16.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 159283248) is 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(CC2CCN(S(=O)(=O)c4cccs4)CC2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN(C(c2cccc(NCc4ccccc4)c2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCc1ccnc(NCCC[C@H](c2ccc(OC)c(OC)c2)N2Cc3c(cccc3N3CCN(CC)CC3)C2=O)n1.

What is the InChIKey of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is KZELYIGHOIXJRF-FCXOOKIFSA-N. The full InChI is InChI=1S/C36H40N4O3.C33H42N4O5S2.C32H42N6O3/c1-4-38-18-20-39(21-19-38)32-15-9-14-30-31(32)25-40(36(30)41)35(28-16-17-33(42-2)34(23-28)43-3)27-12-8-13-29(22-27)37-24-26-10-6-5-7-11-26;1-4-34-16-18-35(19-17-34)28-8-5-7-26-27(28)23-37(33(26)38)29(25-10-11-30(41-2)31(22-25)42-3)21-24-12-14-36(15-13-24)44(39,40)32-9-6-20-43-32;1-5-24-14-16-34-32(35-24)33-15-8-11-27(23-12-13-29(40-3)30(21-23)41-4)38-22-26-25(31(38)39)9-7-10-28(26)37-19-17-36(6-2)18-20-37/h5-17,22-23,35,37H,4,18-21,24-25H2,1-3H3;5-11,20,22,24,29H,4,12-19,21,23H2,1-3H3;7,9-10,12-14,16,21,27H,5-6,8,11,15,17-20,22H2,1-4H3,(H,33,34,35)/t;;27-/m..1/s1.

What are the key properties of 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1774.32 g/mol, XLogP of 16.09, 32 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(benzylamino)phenyl]-(3,4-dimethoxyphenyl)methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-ethylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[1-(3,4-dimethoxyphenyl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)ethyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159283248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).