2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

C29H32N2O6 — CID 2892121

About 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione

2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2892121) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 2892121
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione
• SMILES: COc1cccc(OC)c1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1
• InChI: InChI=1S/C29H32N2O6/c1-35-24-10-5-11-25(36-2)27(24)37-18-21(32)17-30-14-12-19(13-15-30)16-31-28(33)22-8-3-6-20-7-4-9-23(26(20)22)29(31)34/h3-11,19,21,32H,12-18H2,1-2H3
• InChIKey: ZEDMVKJKXPZXNI-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.60
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-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione (CID 2892121) is 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is COc1cccc(OC)c1OCC(O)CN1CCC(CN2C(=O)c3cccc4cccc(c34)C2=O)CC1.

What is the InChIKey of 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is ZEDMVKJKXPZXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O6/c1-35-24-10-5-11-25(36-2)27(24)37-18-21(32)17-30-14-12-19(13-15-30)16-31-28(33)22-8-3-6-20-7-4-9-23(26(20)22)29(31)34/h3-11,19,21,32H,12-18H2,1-2H3.

What are the key properties of 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione?

2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 504.58 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(2,6-dimethoxyphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2892121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).