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

C22H24ClN3O5 — CID 166939716

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

3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 166939716) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-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-2,3-dihydroxy-1,3-dihydroisoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione
• PubChem CID: 166939716
• Molecular Formula: C22H24ClN3O5
• Molecular Weight: 445.90 g/mol
• Exact Mass: 445.14
• IUPAC Name: 3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-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)N(O)C4)c(=O)c2=O)C(C)(C)C)o1
• InChI: InChI=1S/C22H24ClN3O5/c1-10-5-8-14(31-10)20(22(2,3)4)25-17-16(18(27)19(17)28)24-13-7-6-12(23)11-9-26(30)21(29)15(11)13/h5-8,20-21,24-25,29-30H,9H2,1-4H3/t20-,21?/m0/s1
• InChIKey: YWYVMRZDBRVRPI-BGERDNNASA-N
• XLogP: 3.98
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.90
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-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-2,3-dihydroxy-1,3-dihydroisoindol-4-yl)amino]-4-[[(1R)-2,2-dimethyl-1-(5-methylfuran-2-yl)propyl]amino]cyclobut-3-ene-1,2-dione (CID 166939716) is 3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-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-2,3-dihydroxy-1,3-dihydroisoindol-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-2,3-dihydroxy-1,3-dihydroisoindol-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)N(O)C4)c(=O)c2=O)C(C)(C)C)o1.

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

The InChIKey is YWYVMRZDBRVRPI-BGERDNNASA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-10-5-8-14(31-10)20(22(2,3)4)25-17-16(18(27)19(17)28)24-13-7-6-12(23)11-9-26(30)21(29)15(11)13/h5-8,20-21,24-25,29-30H,9H2,1-4H3/t20-,21?/m0/s1.

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

3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-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 445.90 g/mol, XLogP of 3.98, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(7-chloro-2,3-dihydroxy-1,3-dihydroisoindol-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 166939716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).