[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

C21H19N3O6 — CID 135511812

About [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (PubChem CID 135511812) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

Molecular Properties

• Compound Name: [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• PubChem CID: 135511812
• Molecular Formula: C21H19N3O6
• Molecular Weight: 409.40 g/mol
• Exact Mass: 409.13
• IUPAC Name: [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
• SMILES: CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H19N3O6/c1-12(20(26)22-13-6-7-16-17(10-13)29-11-28-16)30-19(25)9-8-18-23-15-5-3-2-4-14(15)21(27)24-18/h2-7,10,12H,8-9,11H2,1H3,(H,22,26)(H,23,24,27)
• InChIKey: ZMBDZOIBBVWJJN-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 119.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.40
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The IUPAC name of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate (CID 135511812) is [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate.

What is the SMILES notation for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The canonical SMILES for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is CC(OC(=O)CCc1nc2ccccc2c(=O)[nH]1)C(=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

The InChIKey is ZMBDZOIBBVWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-12(20(26)22-13-6-7-16-17(10-13)29-11-28-16)30-19(25)9-8-18-23-15-5-3-2-4-14(15)21(27)24-18/h2-7,10,12H,8-9,11H2,1H3,(H,22,26)(H,23,24,27).

What are the key properties of [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate?

[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate has a molecular weight of 409.40 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate is sourced from PubChem (CID 135511812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).