N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide

C35H42N4O6 — CID 91578746

About N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide (PubChem CID 91578746) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
• PubChem CID: 91578746
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
• SMILES: COCC(=O)NCCC[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN(C(C)c4ccccc4)CC3)c2C1=O
• InChI: InChI=1S/C35H42N4O6/c1-24(25-10-6-5-7-11-25)37-18-20-38(21-19-37)29-13-8-12-27-33(29)35(42)39(34(27)41)28(14-9-17-36-32(40)23-43-2)26-15-16-30(44-3)31(22-26)45-4/h5-8,10-13,15-16,22,24,28H,9,14,17-21,23H2,1-4H3,(H,36,40)/t24?,28-/m1/s1
• InChIKey: ZBPRPIFFAFZAJE-ITCMONMYSA-N
• XLogP: 4.47
• TPSA: 100.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.47
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-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide?

The IUPAC name of N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide (CID 91578746) is N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide is COCC(=O)NCCC[C@H](c1ccc(OC)c(OC)c1)N1C(=O)c2cccc(N3CCN(C(C)c4ccccc4)CC3)c2C1=O.

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

The InChIKey is ZBPRPIFFAFZAJE-ITCMONMYSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-24(25-10-6-5-7-11-25)37-18-20-38(21-19-37)29-13-8-12-27-33(29)35(42)39(34(27)41)28(14-9-17-36-32(40)23-43-2)26-15-16-30(44-3)31(22-26)45-4/h5-8,10-13,15-16,22,24,28H,9,14,17-21,23H2,1-4H3,(H,36,40)/t24?,28-/m1/s1.

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

N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide has a molecular weight of 614.74 g/mol, XLogP of 4.47, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide is sourced from PubChem (CID 91578746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).