2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

C41H38N2O5 — CID 5074804

About 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione

2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 5074804) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 5074804
• Molecular Formula: C41H38N2O5
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.28
• IUPAC Name: 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)O1
• InChI: InChI=1S/C41H38N2O5/c1-42(24-28-9-3-2-4-10-28)26-34-23-38(31-17-15-29(27-44)16-18-31)48-41(47-34)32-21-19-30(20-22-32)35-12-6-5-11-33(35)25-43-39(45)36-13-7-8-14-37(36)40(43)46/h2-22,34,38,41,44H,23-27H2,1H3
• InChIKey: QDWGYUWIAYEAHA-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	7.32
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-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 5074804) is 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is CN(Cc1ccccc1)CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CN3C(=O)c4ccccc4C3=O)cc2)O1.

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

The InChIKey is QDWGYUWIAYEAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O5/c1-42(24-28-9-3-2-4-10-28)26-34-23-38(31-17-15-29(27-44)16-18-31)48-41(47-34)32-21-19-30(20-22-32)35-12-6-5-11-33(35)25-43-39(45)36-13-7-8-14-37(36)40(43)46/h2-22,34,38,41,44H,23-27H2,1H3.

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

2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 638.76 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-[4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 5074804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).