3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

C24H26ClN3O4 — CID 129155129

About 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione

3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 129155129) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 129155129
• Molecular Formula: C24H26ClN3O4
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.16
• IUPAC Name: 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• SMILES: Cc1ccc([C@H](Nc2c(Nc3ccc(Cl)c4c3C(=O)NC4(C)C)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C24H26ClN3O4/c1-11-7-10-14(32-11)21(23(2,3)4)27-18-17(19(29)20(18)30)26-13-9-8-12(25)16-15(13)22(31)28-24(16,5)6/h7-10,21,26-27H,1-6H3,(H,28,31)/t21-/m0/s1
• InChIKey: BZXYLTKGTDOKIT-NRFANRHFSA-N
• XLogP: 4.76
• TPSA: 100.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	4.76
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-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 129155129) is 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione.

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

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

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

The InChIKey is BZXYLTKGTDOKIT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-11-7-10-14(32-11)21(23(2,3)4)27-18-17(19(29)20(18)30)26-13-9-8-12(25)16-15(13)22(31)28-24(16,5)6/h7-10,21,26-27H,1-6H3,(H,28,31)/t21-/m0/s1.

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

3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 455.94 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-chloro-1,1-dimethyl-3-oxo-2H-isoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 129155129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).