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

C28H32N6O2 — CID 122639099

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

N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide (PubChem CID 122639099) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide.

Molecular Properties

• Compound Name: N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
• PubChem CID: 122639099
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
• SMILES: CN1CCN(CCNc2ccc(C(=O)Nc3ccc(Nc4ccccc4)c4c3C(=O)NC4)cc2)CC1
• InChI: InChI=1S/C28H32N6O2/c1-33-15-17-34(18-16-33)14-13-29-21-9-7-20(8-10-21)27(35)32-25-12-11-24(23-19-30-28(36)26(23)25)31-22-5-3-2-4-6-22/h2-12,29,31H,13-19H2,1H3,(H,30,36)(H,32,35)
• InChIKey: JVDQRSLEWGBOHQ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 88.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide (CID 122639099) is N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide.

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

The canonical SMILES for N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide is CN1CCN(CCNc2ccc(C(=O)Nc3ccc(Nc4ccccc4)c4c3C(=O)NC4)cc2)CC1.

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

The InChIKey is JVDQRSLEWGBOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-33-15-17-34(18-16-33)14-13-29-21-9-7-20(8-10-21)27(35)32-25-12-11-24(23-19-30-28(36)26(23)25)31-22-5-3-2-4-6-22/h2-12,29,31H,13-19H2,1H3,(H,30,36)(H,32,35).

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

N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide has a molecular weight of 484.60 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-anilino-3-oxo-1,2-dihydroisoindol-4-yl)-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide is sourced from PubChem (CID 122639099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).