2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C90H115N15O11S3 — CID 159210464

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 159210464) has the molecular formula C90H115N15O11S3 and a molecular weight of 1679.20 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 159210464
• Molecular Formula: C90H115N15O11S3
• Molecular Weight: 1679.20 g/mol
• Exact Mass: 1677.81
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-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](CCCn2cncn2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC
• InChI: InChI=1S/C32H41N5O3S.C30H38N4O5S2.C28H36N6O3/c1-6-35-14-16-36(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;1-31-15-17-33(18-16-31)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-3)28(20-22)39-4)10-6-14-32(2)41(36,37)29-11-7-19-40-29;1-4-31-13-15-32(16-14-31)25-8-5-7-22-23(25)18-34(28(22)35)24(9-6-12-33-20-29-19-30-33)21-10-11-26(36-2)27(17-21)37-3/h7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3;5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3;5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3/t27-;25-;24-/m111/s1
• InChIKey: KQKSZVDXKHNDMX-HNGFEEIBSA-N
• XLogP: 13.45
• TPSA: 229.62 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.20
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 159210464) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-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](CCCn2cncn2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCN(C)CC3)C2=O)cc1OC.

What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is KQKSZVDXKHNDMX-HNGFEEIBSA-N. The full InChI is InChI=1S/C32H41N5O3S.C30H38N4O5S2.C28H36N6O3/c1-6-35-14-16-36(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;1-31-15-17-33(18-16-31)26-9-5-8-23-24(26)21-34(30(23)35)25(22-12-13-27(38-3)28(20-22)39-4)10-6-14-32(2)41(36,37)29-11-7-19-40-29;1-4-31-13-15-32(16-14-31)25-8-5-7-22-23(25)18-34(28(22)35)24(9-6-12-33-20-29-19-30-33)21-10-11-26(36-2)27(17-21)37-3/h7,9-10,12-13,19-20,27H,6,8,11,14-18,21H2,1-5H3;5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3;5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3/t27-;25-;24-/m111/s1.

What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-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;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 1679.20 g/mol, XLogP of 13.45, 32 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-methylthiophene-2-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 159210464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).