2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

C29H33ClN2O4 — CID 2892066

About 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride

2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (PubChem CID 2892066) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

Molecular Properties

• Compound Name: 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• PubChem CID: 2892066
• Molecular Formula: C29H33ClN2O4
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.21
• IUPAC Name: 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
• SMILES: Cc1cc(C)cc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl
• InChI: InChI=1S/C29H32N2O4.ClH/c1-19-13-20(2)15-24(14-19)35-18-23(32)17-30-11-9-21(10-12-30)16-31-28(33)25-7-3-5-22-6-4-8-26(27(22)25)29(31)34;/h3-8,13-15,21,23,32H,9-12,16-18H2,1-2H3;1H
• InChIKey: YWSRZXSSTHDNIA-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The IUPAC name of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride (CID 2892066) is 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride.

What is the SMILES notation for 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The canonical SMILES for 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is Cc1cc(C)cc(OCC(O)CN2CCC(CN3C(=O)c4cccc5cccc(c45)C3=O)CC2)c1.Cl.

What is the InChIKey of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

The InChIKey is YWSRZXSSTHDNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4.ClH/c1-19-13-20(2)15-24(14-19)35-18-23(32)17-30-11-9-21(10-12-30)16-31-28(33)25-7-3-5-22-6-4-8-26(27(22)25)29(31)34;/h3-8,13-15,21,23,32H,9-12,16-18H2,1-2H3;1H.

What are the key properties of 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride?

2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride has a molecular weight of 509.05 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride is sourced from PubChem (CID 2892066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).