3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

C18H16N4O4 — CID 100754859

About 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile

3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (PubChem CID 100754859) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
• PubChem CID: 100754859
• Molecular Formula: C18H16N4O4
• Molecular Weight: 352.35 g/mol
• Exact Mass: 352.12
• IUPAC Name: 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile
• SMILES: N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2COc3ccccc3O2)C1
• InChI: InChI=1S/C18H16N4O4/c19-9-13-17(21-7-6-20-13)25-12-5-8-22(10-12)18(23)16-11-24-14-3-1-2-4-15(14)26-16/h1-4,6-7,12,16H,5,8,10-11H2/t12-,16-/m0/s1
• InChIKey: NJXZAUXMXVHBRN-LRDDRELGSA-N
• XLogP: 1.17
• TPSA: 97.57 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.35
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

The IUPAC name of 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile (CID 100754859) is 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile.

What is the SMILES notation for 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

The canonical SMILES for 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2COc3ccccc3O2)C1.

What is the InChIKey of 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

The InChIKey is NJXZAUXMXVHBRN-LRDDRELGSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-9-13-17(21-7-6-20-13)25-12-5-8-22(10-12)18(23)16-11-24-14-3-1-2-4-15(14)26-16/h1-4,6-7,12,16H,5,8,10-11H2/t12-,16-/m0/s1.

What are the key properties of 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile?

3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S)-1-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]pyrrolidin-3-yl]oxypyrazine-2-carbonitrile is sourced from PubChem (CID 100754859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).