2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C98H119N13O10S — CID 159490579

About 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 159490579) has the molecular formula C98H119N13O10S and a molecular weight of 1671.18 g/mol. Its IUPAC name is 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 159490579
• Molecular Formula: C98H119N13O10S
• Molecular Weight: 1671.18 g/mol
• Exact Mass: 1669.89
• IUPAC Name: 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCSc2nc(C)cc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C33H39N5O3.C33H39N3O4.C32H41N5O3S/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37;1-38-31-16-13-24(22-32(31)39-2)29(12-7-21-40-26-8-4-3-5-9-26)36-23-28-27(33(36)37)10-6-11-30(28)35-19-17-34(18-20-35)25-14-15-25;1-6-35-14-16-36(17-15-35)28-10-7-9-25-26(28)21-37(31(25)38)27(24-12-13-29(39-4)30(20-24)40-5)11-8-18-41-32-33-22(2)19-23(3)34-32/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3;3-6,8-11,13,16,22,25,29H,7,12,14-15,17-21,23H2,1-2H3;7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3/t28-;29-;27-/m111/s1
• InChIKey: LYDGHVBXEARODU-WZYUBMBBSA-N
• XLogP: 16.44
• TPSA: 188.58 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.18
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 159490579) is 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN([C@H](CCCSc2nc(C)cc(C)n2)c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is LYDGHVBXEARODU-WZYUBMBBSA-N. The full InChI is InChI=1S/C33H39N5O3.C33H39N3O4.C32H41N5O3S/c1-4-35-17-19-36(20-18-35)29-12-7-9-25-26(29)22-38(33(25)39)28(24-14-15-31(40-2)32(21-24)41-3)13-8-16-37-23-34-27-10-5-6-11-30(27)37;1-38-31-16-13-24(22-32(31)39-2)29(12-7-21-40-26-8-4-3-5-9-26)36-23-28-27(33(36)37)10-6-11-30(28)35-19-17-34(18-20-35)25-14-15-25;1-6-35-14-16-36(17-15-35)28-10-7-9-25-26(28)21-37(31(25)38)27(24-12-13-29(39-4)30(20-24)40-5)11-8-18-41-32-33-22(2)19-23(3)34-32/h5-7,9-12,14-15,21,23,28H,4,8,13,16-20,22H2,1-3H3;3-6,8-11,13,16,22,25,29H,7,12,14-15,17-21,23H2,1-2H3;7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3/t28-;29-;27-/m111/s1.

What are the key properties of 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1671.18 g/mol, XLogP of 16.44, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159490579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).