1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

C22H27N3O6 — CID 55329713

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55329713) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
• PubChem CID: 55329713
• Molecular Formula: C22H27N3O6
• Molecular Weight: 429.47 g/mol
• Exact Mass: 429.19
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
• SMILES: O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(C(=O)C2CCCO2)CC1
• InChI: InChI=1S/C22H27N3O6/c26-20-12-15(14-25(20)16-3-4-17-19(13-16)31-11-10-30-17)21(27)23-5-7-24(8-6-23)22(28)18-2-1-9-29-18/h3-4,13,15,18H,1-2,5-12,14H2
• InChIKey: BQQLJSLZYQOSRN-UHFFFAOYSA-N
• XLogP: 0.66
• TPSA: 88.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.47
LogP ≤ 5	0.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 55329713) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one is O=C(C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(C(=O)C2CCCO2)CC1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?

The InChIKey is BQQLJSLZYQOSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c26-20-12-15(14-25(20)16-3-4-17-19(13-16)31-11-10-30-17)21(27)23-5-7-24(8-6-23)22(28)18-2-1-9-29-18/h3-4,13,15,18H,1-2,5-12,14H2.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 429.47 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55329713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).