N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide

C38H48N4O6 — CID 67046215

About N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide (PubChem CID 67046215) has the molecular formula C38H48N4O6 and a molecular weight of 656.82 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
• PubChem CID: 67046215
• Molecular Formula: C38H48N4O6
• Molecular Weight: 656.82 g/mol
• Exact Mass: 656.36
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
• SMILES: COc1ccc(C(CCCNC(=O)COC(C)(C)C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C38H48N4O6/c1-26(27-12-8-7-9-13-27)40-20-22-41(23-21-40)31-15-10-14-29-35(31)37(45)42(36(29)44)30(28-17-18-32(46-5)33(24-28)47-6)16-11-19-39-34(43)25-48-38(2,3)4/h7-10,12-15,17-18,24,26,30H,11,16,19-23,25H2,1-6H3,(H,39,43)
• InChIKey: OWUJOVWBNOWROV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.82
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide (CID 67046215) is N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide is COc1ccc(C(CCCNC(=O)COC(C)(C)C)N2C(=O)c3cccc(N4CCN(C(C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

The InChIKey is OWUJOVWBNOWROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O6/c1-26(27-12-8-7-9-13-27)40-20-22-41(23-21-40)31-15-10-14-29-35(31)37(45)42(36(29)44)30(28-17-18-32(46-5)33(24-28)47-6)16-11-19-39-34(43)25-48-38(2,3)4/h7-10,12-15,17-18,24,26,30H,11,16,19-23,25H2,1-6H3,(H,39,43).

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide?

N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide has a molecular weight of 656.82 g/mol, XLogP of 5.64, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide is sourced from PubChem (CID 67046215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).