2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide

C90H112N12O12S3 — CID 157377672

About 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide (PubChem CID 157377672) has the molecular formula C90H112N12O12S3 and a molecular weight of 1650.16 g/mol. Its IUPAC name is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
• PubChem CID: 157377672
• Molecular Formula: C90H112N12O12S3
• Molecular Weight: 1650.16 g/mol
• Exact Mass: 1648.77
• IUPAC Name: 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCSc2cccc[n+]2[O-])c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC
• InChI: InChI=1S/C31H38N4O4S.C30H37N3O5S2.C29H37N5O3/c1-4-32-16-18-33(19-17-32)27-10-7-9-24-25(27)22-34(31(24)36)26(23-13-14-28(38-2)29(21-23)39-3)11-8-20-40-30-12-5-6-15-35(30)37;1-31(40(35,36)29-13-9-19-39-29)16-8-12-25(22-14-15-27(37-2)28(20-22)38-3)33-21-24-23(30(33)34)10-7-11-26(24)32-17-5-4-6-18-32;1-4-31-15-17-33(18-16-31)26-8-5-7-23-24(26)20-34(29(23)35)25(9-6-13-32-14-12-30-21-32)22-10-11-27(36-2)28(19-22)37-3/h5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3;7,9-11,13-15,19-20,25H,4-6,8,12,16-18,21H2,1-3H3;5,7-8,10-12,14,19,21,25H,4,6,9,13,15-18,20H2,1-3H3/t26-;2*25-/m111/s1
• InChIKey: BKMUOXOTYDXIRQ-HXYAIKCLSA-N
• XLogP: 14.52
• TPSA: 214.65 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 32
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1650.16
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

The IUPAC name of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide (CID 157377672) is 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide.

What is the SMILES notation for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

The canonical SMILES for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide is CCN1CCN(c2cccc3c2CN([C@H](CCCSc2cccc[n+]2[O-])c2ccc(OC)c(OC)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCn2ccnc2)c2ccc(OC)c(OC)c2)C3=O)CC1.COc1ccc([C@@H](CCCN(C)S(=O)(=O)c2cccs2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.

What is the InChIKey of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

The InChIKey is BKMUOXOTYDXIRQ-HXYAIKCLSA-N. The full InChI is InChI=1S/C31H38N4O4S.C30H37N3O5S2.C29H37N5O3/c1-4-32-16-18-33(19-17-32)27-10-7-9-24-25(27)22-34(31(24)36)26(23-13-14-28(38-2)29(21-23)39-3)11-8-20-40-30-12-5-6-15-35(30)37;1-31(40(35,36)29-13-9-19-39-29)16-8-12-25(22-14-15-27(37-2)28(20-22)38-3)33-21-24-23(30(33)34)10-7-11-26(24)32-17-5-4-6-18-32;1-4-31-15-17-33(18-16-31)26-8-5-7-23-24(26)20-34(29(23)35)25(9-6-13-32-14-12-30-21-32)22-10-11-27(36-2)28(19-22)37-3/h5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3;7,9-11,13-15,19-20,25H,4-6,8,12,16-18,21H2,1-3H3;5,7-8,10-12,14,19,21,25H,4,6,9,13,15-18,20H2,1-3H3/t26-;2*25-/m111/s1.

What are the key properties of 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide?

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 1650.16 g/mol, XLogP of 14.52, 32 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 157377672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).