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

C34H32N2O5 — CID 6707603

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

2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 6707603) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• PubChem CID: 6707603
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
• SMILES: CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O1
• InChI: InChI=1S/C34H32N2O5/c1-35(20-23-7-3-2-4-8-23)21-28-19-31(25-13-11-24(22-37)12-14-25)41-34(40-28)26-15-17-27(18-16-26)36-32(38)29-9-5-6-10-30(29)33(36)39/h2-18,28,31,34,37H,19-22H2,1H3/t28-,31+,34+/m1/s1
• InChIKey: YWQIUKKLCGEYAB-HFFCRWFYSA-N
• XLogP: 5.66
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.66
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-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione (CID 6707603) is 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is CN(Cc1ccccc1)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(N3C(=O)c4ccccc4C3=O)cc2)O1.

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

The InChIKey is YWQIUKKLCGEYAB-HFFCRWFYSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-35(20-23-7-3-2-4-8-23)21-28-19-31(25-13-11-24(22-37)12-14-25)41-34(40-28)26-15-17-27(18-16-26)36-32(38)29-9-5-6-10-30(29)33(36)39/h2-18,28,31,34,37H,19-22H2,1H3/t28-,31+,34+/m1/s1.

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

2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 548.64 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2R,4R,6S)-4-[[benzyl(methyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 6707603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).