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

C40H36N2O5 — CID 3690107

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

2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 3690107) has the molecular formula C40H36N2O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 3690107
• Molecular Formula: C40H36N2O5
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.26
• IUPAC Name: 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1c1cccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C40H36N2O5/c43-27-30-18-20-31(21-19-30)37-23-34(26-41(24-28-10-3-1-4-11-28)25-29-12-5-2-6-13-29)46-40(47-37)32-14-9-15-33(22-32)42-38(44)35-16-7-8-17-36(35)39(42)45/h1-22,34,37,40,43H,23-27H2
• InChIKey: AHOPTUAEDYNMDI-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	7.23
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-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 3690107) is 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(C2OC(CN(Cc3ccccc3)Cc3ccccc3)CC(c3ccc(CO)cc3)O2)c1.

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

The InChIKey is AHOPTUAEDYNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O5/c43-27-30-18-20-31(21-19-30)37-23-34(26-41(24-28-10-3-1-4-11-28)25-29-12-5-2-6-13-29)46-40(47-37)32-14-9-15-33(22-32)42-38(44)35-16-7-8-17-36(35)39(42)45/h1-22,34,37,40,43H,23-27H2.

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

2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 624.74 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(dibenzylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 3690107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).