5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide

C26H30BrN3O7 — CID 67139429

About 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide

5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide (PubChem CID 67139429) has the molecular formula C26H30BrN3O7 and a molecular weight of 576.44 g/mol. Its IUPAC name is 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide.

Molecular Properties

• Compound Name: 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide
• PubChem CID: 67139429
• Molecular Formula: C26H30BrN3O7
• Molecular Weight: 576.44 g/mol
• Exact Mass: 575.13
• IUPAC Name: 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide
• SMILES: Br.[H]/N=C1\c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(C(=O)O)O2
• InChI: InChI=1S/C26H29N3O7.BrH/c1-5-34-19-8-14-10-29(23(27)15(14)9-16(19)24(28)31)11-18(30)13-6-17(26(2,3)4)22-20(7-13)36-21(12-35-22)25(32)33;/h6-9,21,27H,5,10-12H2,1-4H3,(H2,28,31)(H,32,33);1H/b27-23+
• InChIKey: DQLYWCLQAUCZIB-VZXOMLSWSA-N
• XLogP: 3.31
• TPSA: 152.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.44
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide?

The IUPAC name of 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide (CID 67139429) is 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide.

What is the SMILES notation for 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide?

The canonical SMILES for 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide is Br.[H]/N=C1\c2cc(C(N)=O)c(OCC)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(C(=O)O)O2.

What is the InChIKey of 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide?

The InChIKey is DQLYWCLQAUCZIB-VZXOMLSWSA-N. The full InChI is InChI=1S/C26H29N3O7.BrH/c1-5-34-19-8-14-10-29(23(27)15(14)9-16(19)24(28)31)11-18(30)13-6-17(26(2,3)4)22-20(7-13)36-21(12-35-22)25(32)33;/h6-9,21,27H,5,10-12H2,1-4H3,(H2,28,31)(H,32,33);1H/b27-23+;.

What are the key properties of 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide?

5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide has a molecular weight of 576.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-7-[2-(5-carbamoyl-6-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid;hydrobromide is sourced from PubChem (CID 67139429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).