N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide

C31H37N5O4 — CID 122639476

About N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide

N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide (PubChem CID 122639476) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide.

Molecular Properties

• Compound Name: N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide
• PubChem CID: 122639476
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide
• SMILES: COc1cccc(-c2ccc(NC(=O)c3ccc(NCCCN4CCN(C)CC4)cc3)c3c2CNC3=O)c1OC
• InChI: InChI=1S/C31H37N5O4/c1-35-16-18-36(19-17-35)15-5-14-32-22-10-8-21(9-11-22)30(37)34-26-13-12-23(25-20-33-31(38)28(25)26)24-6-4-7-27(39-2)29(24)40-3/h4,6-13,32H,5,14-20H2,1-3H3,(H,33,38)(H,34,37)
• InChIKey: DSOSXOBNXRDSJZ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 95.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide?

The IUPAC name of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide (CID 122639476) is N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide.

What is the SMILES notation for N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide?

The canonical SMILES for N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide is COc1cccc(-c2ccc(NC(=O)c3ccc(NCCCN4CCN(C)CC4)cc3)c3c2CNC3=O)c1OC.

What is the InChIKey of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide?

The InChIKey is DSOSXOBNXRDSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-35-16-18-36(19-17-35)15-5-14-32-22-10-8-21(9-11-22)30(37)34-26-13-12-23(25-20-33-31(38)28(25)26)24-6-4-7-27(39-2)29(24)40-3/h4,6-13,32H,5,14-20H2,1-3H3,(H,33,38)(H,34,37).

What are the key properties of N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide?

N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide has a molecular weight of 543.67 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2,3-dimethoxyphenyl)-3-oxo-1,2-dihydroisoindol-4-yl]-4-[3-(4-methylpiperazin-1-yl)propylamino]benzamide is sourced from PubChem (CID 122639476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).