3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C21H20ClN3O4 — CID 129150674

About 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129150674) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129150674
• Molecular Formula: C21H20ClN3O4
• Molecular Weight: 413.86 g/mol
• Exact Mass: 413.11
• IUPAC Name: 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1ccc(C(Nc2c(Nc3ccc(Cl)c4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1
• InChI: InChI=1S/C21H20ClN3O4/c1-9(2)16(14-7-4-10(3)29-14)25-18-17(19(26)20(18)27)24-13-6-5-12(22)11-8-23-21(28)15(11)13/h4-7,9,16,24-25H,8H2,1-3H3,(H,23,28)
• InChIKey: VXSRAIUOQAZAGL-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.86
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 129150674) is 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is Cc1ccc(C(Nc2c(Nc3ccc(Cl)c4c3C(=O)NC4)c(=O)c2=O)C(C)C)o1.

What is the InChIKey of 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The InChIKey is VXSRAIUOQAZAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-9(2)16(14-7-4-10(3)29-14)25-18-17(19(26)20(18)27)24-13-6-5-12(22)11-8-23-21(28)15(11)13/h4-7,9,16,24-25H,8H2,1-3H3,(H,23,28).

What are the key properties of 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 413.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-chloro-3-oxo-1,2-dihydroisoindol-4-yl)amino]-4-[[2-methyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129150674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).