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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide

C95H114N12O12S2 — CID 159820837

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 159820837) has the molecular formula C95H114N12O12S2 and a molecular weight of 1680.16 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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide.

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
• PubChem CID: 159820837
• Molecular Formula: C95H114N12O12S2
• Molecular Weight: 1680.16 g/mol
• Exact Mass: 1678.81
• 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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(C4CC4)CC3)C2=O)cc1OC
• InChI: InChI=1S/C33H39N5O3.C33H39N3O4.C29H36N4O5S2/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;1-31(40(35,36)28-10-6-18-39-28)15-5-9-24(21-11-12-26(37-2)27(19-21)38-3)33-20-23-22(29(33)34)7-4-8-25(23)32-16-13-30-14-17-32/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;4,6-8,10-12,18-19,24,30H,5,9,13-17,20H2,1-3H3/t28-;29-;24-/m111/s1
• InChIKey: NMFCMLROJXSPKJ-ZFZVTKCDSA-N
• XLogP: 14.89
• TPSA: 208.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.16
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	1
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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide (CID 159820837) 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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide.

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCn2cnc4ccccc42)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

The InChIKey is NMFCMLROJXSPKJ-ZFZVTKCDSA-N. The full InChI is InChI=1S/C33H39N5O3.C33H39N3O4.C29H36N4O5S2/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;1-31(40(35,36)28-10-6-18-39-28)15-5-9-24(21-11-12-26(37-2)27(19-21)38-3)33-20-23-22(29(33)34)7-4-8-25(23)32-16-13-30-14-17-32/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;4,6-8,10-12,18-19,24,30H,5,9,13-17,20H2,1-3H3/t28-;29-;24-/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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 1680.16 g/mol, XLogP of 14.89, 32 rotatable bonds, 1 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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperazin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 159820837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).