2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C30H32N2O6 — CID 2892741

About 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2892741) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 2892741
• Molecular Formula: C30H32N2O6
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.23
• IUPAC Name: 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COCC2COc3ccccc3O2)CC1
• InChI: InChI=1S/C30H32N2O6/c33-22(17-36-18-23-19-37-26-9-1-2-10-27(26)38-23)16-31-13-11-20(12-14-31)15-32-29(34)24-7-3-5-21-6-4-8-25(28(21)24)30(32)35/h1-10,20,22-23,33H,11-19H2
• InChIKey: XFQSJPBOBXUDHK-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 2892741) is 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CC1CCN(CC(O)COCC2COc3ccccc3O2)CC1.

What is the InChIKey of 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is XFQSJPBOBXUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c33-22(17-36-18-23-19-37-26-9-1-2-10-27(26)38-23)16-31-13-11-20(12-14-31)15-32-29(34)24-7-3-5-21-6-4-8-25(28(21)24)30(32)35/h1-10,20,22-23,33H,11-19H2.

What are the key properties of 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 516.59 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2892741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).