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

C41H38N2O5 — CID 4165988

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

2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 4165988) has the molecular formula C41H38N2O5 and a molecular weight of 638.76 g/mol. Its IUPAC name is 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 4165988
• Molecular Formula: C41H38N2O5
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.28
• IUPAC Name: 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1Cc1ccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1
• InChI: InChI=1S/C41H38N2O5/c44-28-32-17-19-33(20-18-32)38-23-35(27-42(24-29-9-3-1-4-10-29)25-30-11-5-2-6-12-30)47-41(48-38)34-21-15-31(16-22-34)26-43-39(45)36-13-7-8-14-37(36)40(43)46/h1-22,35,38,41,44H,23-28H2
• InChIKey: FZRIPUYJWGGEQO-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	7.22
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-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione (CID 4165988) is 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)cc1.

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

The InChIKey is FZRIPUYJWGGEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N2O5/c44-28-32-17-19-33(20-18-32)38-23-35(27-42(24-29-9-3-1-4-10-29)25-30-11-5-2-6-12-30)47-41(48-38)34-21-15-31(16-22-34)26-43-39(45)36-13-7-8-14-37(36)40(43)46/h1-22,35,38,41,44H,23-28H2.

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

2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 638.76 g/mol, XLogP of 7.22, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 4165988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).