2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

C33H38N4O7 — CID 10793720

About 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide

2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 10793720) has the molecular formula C33H38N4O7 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
• PubChem CID: 10793720
• Molecular Formula: C33H38N4O7
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
• SMILES: COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC
• InChI: InChI=1S/C33H38N4O7/c1-21(2)44-28-8-6-5-7-27(28)36-15-13-35(14-16-36)20-24(38)19-34-31(39)22-9-11-25-26(17-22)33(41)37(32(25)40)23-10-12-29(42-3)30(18-23)43-4/h5-12,17-18,21,24,38H,13-16,19-20H2,1-4H3,(H,34,39)
• InChIKey: AVHKKQNVOUECLU-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 120.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide (CID 10793720) is 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide.

What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is COc1ccc(N2C(=O)c3ccc(C(=O)NCC(O)CN4CCN(c5ccccc5OC(C)C)CC4)cc3C2=O)cc1OC.

What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

The InChIKey is AVHKKQNVOUECLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O7/c1-21(2)44-28-8-6-5-7-27(28)36-15-13-35(14-16-36)20-24(38)19-34-31(39)22-9-11-25-26(17-22)33(41)37(32(25)40)23-10-12-29(42-3)30(18-23)43-4/h5-12,17-18,21,24,38H,13-16,19-20H2,1-4H3,(H,34,39).

What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide?

2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 602.69 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dimethoxyphenyl)-N-[2-hydroxy-3-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 10793720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).