2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C39H40N2O5 — CID 3279255

About 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 3279255) has the molecular formula C39H40N2O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 3279255
• Molecular Formula: C39H40N2O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.29
• IUPAC Name: 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CC1C(CN2CCCCC2)OC(c2ccc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1
• InChI: InChI=1S/C39H40N2O5/c1-26-35(24-40-21-7-2-8-22-40)45-39(46-36(26)29-15-13-27(25-42)14-16-29)30-19-17-28(18-20-30)32-10-4-3-9-31(32)23-41-37(43)33-11-5-6-12-34(33)38(41)44/h3-6,9-20,26,35-36,39,42H,2,7-8,21-25H2,1H3
• InChIKey: NYSKXTVPSCMEAZ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 3279255) is 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The canonical SMILES for 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is CC1C(CN2CCCCC2)OC(c2ccc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)OC1c1ccc(CO)cc1.

What is the InChIKey of 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The InChIKey is NYSKXTVPSCMEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O5/c1-26-35(24-40-21-7-2-8-22-40)45-39(46-36(26)29-15-13-27(25-42)14-16-29)30-19-17-28(18-20-30)32-10-4-3-9-31(32)23-41-37(43)33-11-5-6-12-34(33)38(41)44/h3-6,9-20,26,35-36,39,42H,2,7-8,21-25H2,1H3.

What are the key properties of 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 616.76 g/mol, XLogP of 6.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-(piperidin-1-ylmethyl)-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 3279255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).