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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C85H108N16O11S3 — CID 159383698

About 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 159383698) has the molecular formula C85H108N16O11S3 and a molecular weight of 1626.10 g/mol. Its IUPAC name is 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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: 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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: 159383698
• Molecular Formula: C85H108N16O11S3
• Molecular Weight: 1626.10 g/mol
• Exact Mass: 1624.75
• IUPAC Name: 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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](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.COc1ccc([C@@H](CCCSc2nnnn2C)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C30H38N4O5S2.C28H36N6O3.C27H34N6O3S/c1-31-15-17-33(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;1-31-27(28-29-30-31)37-16-8-11-22(19-12-13-24(35-2)25(17-19)36-3)33-18-21-20(26(33)34)9-7-10-23(21)32-14-5-4-6-15-32/h5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3;5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3;7,9-10,12-13,17,22H,4-6,8,11,14-16,18H2,1-3H3/t25-;24-;22-/m111/s1
• InChIKey: LLFPDCULHULTBW-YWXOHJNHSA-N
• XLogP: 12.42
• TPSA: 244.20 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1626.10
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 159383698) is 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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](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.COc1ccc([C@@H](CCCSc2nnnn2C)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.

What is the InChIKey of 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 LLFPDCULHULTBW-YWXOHJNHSA-N. The full InChI is InChI=1S/C30H38N4O5S2.C28H36N6O3.C27H34N6O3S/c1-31-15-17-33(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;1-31-27(28-29-30-31)37-16-8-11-22(19-12-13-24(35-2)25(17-19)36-3)33-18-21-20(26(33)34)9-7-10-23(21)32-14-5-4-6-15-32/h5,7-9,11-13,19-20,25H,6,10,14-18,21H2,1-4H3;5,7-8,10-11,17,19-20,24H,4,6,9,12-16,18H2,1-3H3;7,9-10,12-13,17,22H,4-6,8,11,14-16,18H2,1-3H3/t25-;24-;22-/m111/s1.

What are the key properties of 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1,2,4-triazol-1-yl)butyl]-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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 1626.10 g/mol, XLogP of 12.42, 31 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methyltetrazol-5-yl)sulfanylbutyl]-4-piperidin-1-yl-3H-isoindol-1-one;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 159383698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).