methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate

C22H23N3O11S2 — CID 11353611

About methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate

methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate (PubChem CID 11353611) has the molecular formula C22H23N3O11S2 and a molecular weight of 569.57 g/mol. Its IUPAC name is methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate.

Molecular Properties

• Compound Name: methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate
• PubChem CID: 11353611
• Molecular Formula: C22H23N3O11S2
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.08
• IUPAC Name: methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate
• SMILES: COC(=O)CS(=O)(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O
• InChI: InChI=1S/C22H23N3O11S2/c1-13(26)36-10-7-25-21(28)18-15-11-14(38(32,33)24-5-8-35-9-6-24)3-4-16(15)23-20(19(18)22(25)29)37(30,31)12-17(27)34-2/h3-4,11H,5-10,12H2,1-2H3
• InChIKey: RQQRIKFVPXAHTG-UHFFFAOYSA-N
• XLogP: -0.64
• TPSA: 183.62 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate?

The IUPAC name of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate (CID 11353611) is methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate.

What is the SMILES notation for methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate?

The canonical SMILES for methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate is COC(=O)CS(=O)(=O)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2c2c1C(=O)N(CCOC(C)=O)C2=O.

What is the InChIKey of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate?

The InChIKey is RQQRIKFVPXAHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O11S2/c1-13(26)36-10-7-25-21(28)18-15-11-14(38(32,33)24-5-8-35-9-6-24)3-4-16(15)23-20(19(18)22(25)29)37(30,31)12-17(27)34-2/h3-4,11H,5-10,12H2,1-2H3.

What are the key properties of methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate?

methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate has a molecular weight of 569.57 g/mol, XLogP of -0.64, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-(2-acetyloxyethyl)-8-morpholin-4-ylsulfonyl-1,3-dioxopyrrolo[3,4-c]quinolin-4-yl]sulfonylacetate is sourced from PubChem (CID 11353611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).