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

C46H42N2O5 — CID 6697293

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

2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 6697293) has the molecular formula C46H42N2O5 and a molecular weight of 702.85 g/mol. Its IUPAC name is 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• PubChem CID: 6697293
• Molecular Formula: C46H42N2O5
• Molecular Weight: 702.85 g/mol
• Exact Mass: 702.31
• IUPAC Name: 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione
• SMILES: C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)c2)O1
• InChI: InChI=1S/C46H42N2O5/c1-30(35-22-21-33-10-3-4-11-37(33)24-35)47(2)28-40-26-43(34-19-17-31(29-49)18-20-34)53-46(52-40)39-14-8-13-38(25-39)36-12-7-9-32(23-36)27-48-44(50)41-15-5-6-16-42(41)45(48)51/h3-25,30,40,43,46,49H,26-29H2,1-2H3/t30-,40+,43-,46-/m1/s1
• InChIKey: XWGKCYWPCFVFEQ-FNHIBTFPSA-N
• XLogP: 9.03
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.85
LogP ≤ 5	9.03
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-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione?

The IUPAC name of 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione (CID 6697293) is 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is C[C@H](c1ccc2ccccc2c1)N(C)C[C@@H]1C[C@H](c2ccc(CO)cc2)O[C@H](c2cccc(-c3cccc(CN4C(=O)c5ccccc5C4=O)c3)c2)O1.

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

The InChIKey is XWGKCYWPCFVFEQ-FNHIBTFPSA-N. The full InChI is InChI=1S/C46H42N2O5/c1-30(35-22-21-33-10-3-4-11-37(33)24-35)47(2)28-40-26-43(34-19-17-31(29-49)18-20-34)53-46(52-40)39-14-8-13-38(25-39)36-12-7-9-32(23-36)27-48-44(50)41-15-5-6-16-42(41)45(48)51/h3-25,30,40,43,46,49H,26-29H2,1-2H3/t30-,40+,43-,46-/m1/s1.

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

2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 702.85 g/mol, XLogP of 9.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[3-[(2S,4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-[[methyl-[(1R)-1-naphthalen-2-ylethyl]amino]methyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 6697293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).