6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

C18H21N3O4 — CID 37041328

About 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one

6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (PubChem CID 37041328) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.

Molecular Properties

• Compound Name: 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• PubChem CID: 37041328
• Molecular Formula: C18H21N3O4
• Molecular Weight: 343.38 g/mol
• Exact Mass: 343.15
• IUPAC Name: 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
• SMILES: CN1N=C(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CCC1=O
• InChI: InChI=1S/C18H21N3O4/c1-20-17(22)7-5-13(19-20)18(23)21-8-2-3-14(21)12-4-6-15-16(11-12)25-10-9-24-15/h4,6,11,14H,2-3,5,7-10H2,1H3/t14-/m0/s1
• InChIKey: LVQUJAJVUBYLBO-AWEZNQCLSA-N
• XLogP: 1.73
• TPSA: 71.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.38
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?

The IUPAC name of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one (CID 37041328) is 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one.

What is the SMILES notation for 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?

The canonical SMILES for 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is CN1N=C(C(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)CCC1=O.

What is the InChIKey of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?

The InChIKey is LVQUJAJVUBYLBO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20-17(22)7-5-13(19-20)18(23)21-8-2-3-14(21)12-4-6-15-16(11-12)25-10-9-24-15/h4,6,11,14H,2-3,5,7-10H2,1H3/t14-/m0/s1.

What are the key properties of 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one?

6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one has a molecular weight of 343.38 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 37041328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).